CID 16133974

204332-74-1

Structural Information

Molecular Formula
C74H80Cl2N10O17
SMILES
CCCCCCCCCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C4)OC5=CC6=CC(=C5O)OC7=C(C=C(C[C@@H]8C(=O)N[C@@H](C9=CC(=CC(=C9)OC4=C(C=CC(=C4)[C@H](C(=O)N8)N)O)O)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C7)Cl)Cl)O)C(=O)NCCCN(C)C)O
InChI
InChI=1S/C74H80Cl2N10O17/c1-4-5-6-7-8-9-10-11-21-78-35-46-52(90)34-45-58(66(46)92)44-28-38(15-17-50(44)88)60-71(97)85-64(74(100)84-63(45)70(96)79-22-12-23-86(2)3)65(91)39-16-20-54(48(76)29-39)103-57-32-41-31-56(67(57)93)102-53-19-13-36(24-47(53)75)25-49-68(94)81-61(72(98)83-62(41)73(99)82-60)40-26-42(87)33-43(27-40)101-55-30-37(14-18-51(55)89)59(77)69(95)80-49/h13-20,24,26-34,49,59-65,78,87-93H,4-12,21-23,25,35,77H2,1-3H3,(H,79,96)(H,80,95)(H,81,94)(H,82,99)(H,83,98)(H,84,100)(H,85,97)/t49-,59-,60-,61+,62-,63+,64+,65-/m1/s1
InChIKey
UJFAZUKFJWGTHA-TZOUMCJZSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(decylamino)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

1
References

0
Patents

1450.508 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1451.5153 301.9
[M+Na]+ 1473.4972 315.8
[M-H]- 1449.5007 300.7
[M+NH4]+ 1468.5418 305.3
[M+K]+ 1489.4712 297.2
[M+H-H2O]+ 1433.5053 293.1
[M+HCOO]- 1495.5062 305.5
[M+CH3COO]- 1509.5219 306.4
[M+Na-2H]- 1471.4827 308.3
[M]+ 1450.5075 316.4
[M]- 1450.5085 316.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.