CID 16133734

Amino-dichloro-[(4-decyl-4-methyl-piperazin-4-ium-1-yl)methyl]-n-[3-(dimethylamino)propyl]-heptahydroxy-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C79H90Cl2N11O17
SMILES
CCCCCCCCCC[N+]1(CCN(CC1)CC2=C(C=C3[C@H](NC(=O)[C@@H]4[C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C1=CC(=CC(=C1)OC1=C(C=CC(=C1)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N[C@H](C1=CC(=C(C=C1)O)C3=C2O)C(=O)N4)C=C8)Cl)Cl)O)C(=O)NCCCN(C)C)O)C
InChI
InChI=1S/C79H89Cl2N11O17/c1-5-6-7-8-9-10-11-12-26-92(4)27-24-91(25-28-92)40-51-57(96)39-50-63(71(51)98)49-33-43(16-18-55(49)94)65-76(103)89-69(79(106)88-68(50)75(102)83-22-13-23-90(2)3)70(97)44-17-21-59(53(81)34-44)109-62-37-46-36-61(72(62)99)108-58-20-14-41(29-52(58)80)30-54-73(100)85-66(77(104)87-67(46)78(105)86-65)45-31-47(93)38-48(32-45)107-60-35-42(15-19-56(60)95)64(82)74(101)84-54/h14-21,29,31-39,54,64-70,97H,5-13,22-28,30,40,82H2,1-4H3,(H12-,83,84,85,86,87,88,89,93,94,95,96,98,99,100,101,102,103,104,105,106)/p+1/t54-,64-,65-,66+,67-,68+,69+,70-/m1/s1
InChIKey
ODUYEHUFDLHZFR-UJYLQPTNSA-O
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1534.5894 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1535.5967 305.2
[M+Na]+ 1557.5786 319.5
[M-H]- 1533.5821 302.9
[M+NH4]+ 1552.6232 308.6
[M+K]+ 1573.5526 299.6
[M+H-H2O]+ 1517.5867 296.7
[M+HCOO]- 1579.5876 308.8
[M+CH3COO]- 1593.6033 309.5
[M+Na-2H]- 1555.5641 310.6
[M]+ 1534.5889 323.1
[M]- 1534.5899 323.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.