CID 16133985

562105-34-4

Structural Information

Molecular Formula
C71H65Cl2N9O17
SMILES
CCCCC1=CC=C(C=C1)CNCC2=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)NC)O
InChI
InChI=1S/C71H65Cl2N9O17/c1-3-4-5-31-6-8-32(9-7-31)29-76-30-43-49(86)28-42-55(63(43)88)41-22-35(12-14-47(41)84)57-68(93)82-61(71(96)81-60(42)67(92)75-2)62(87)36-13-17-51(45(73)23-36)99-54-26-38-25-53(64(54)89)98-50-16-10-33(18-44(50)72)19-46-65(90)78-58(69(94)80-59(38)70(95)79-57)37-20-39(83)27-40(21-37)97-52-24-34(11-15-48(52)85)56(74)66(91)77-46/h6-18,20-28,46,56-62,76,83-89H,3-5,19,29-30,74H2,1-2H3,(H,75,92)(H,77,91)(H,78,90)(H,79,95)(H,80,94)(H,81,96)(H,82,93)/t46-,56-,57-,58+,59-,60+,61+,62-/m1/s1
InChIKey
LGBQFVMEHKBSOU-LQPFSZHUSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-N-methyl-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

1385.3876 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1386.3949 294.5
[M+Na]+ 1408.3768 309.1
[M-H]- 1384.3803 293.8
[M+NH4]+ 1403.4214 298.4
[M+K]+ 1424.3508 290.5
[M+H-H2O]+ 1368.3849 286.1
[M+HCOO]- 1430.3858 298.7
[M+CH3COO]- 1444.4015 299.7
[M+Na-2H]- 1406.3623 300.3
[M]+ 1385.3871 310.1
[M]- 1385.3881 310.1
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.