CID 16133963

122172-99-0

Structural Information

Molecular Formula
C64H59Cl2N9O17
SMILES
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=C(C(=CC(=C9)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)C(=O)NCCCCCCN)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C64H59Cl2N9O17/c65-38-15-27-5-11-44(38)91-47-22-32-23-48(57(47)82)92-45-12-8-30(20-39(45)66)56(81)55-64(89)74-54(60(85)69-14-4-2-1-3-13-67)37-25-34(77)26-43(80)49(37)36-19-29(7-9-41(36)78)51(61(86)75-55)72-63(88)53(32)73-62(87)52-31-17-33(76)24-35(18-31)90-46-21-28(6-10-42(46)79)50(68)59(84)70-40(16-27)58(83)71-52/h5-12,15,17-26,40,50-56,76-82H,1-4,13-14,16,67-68H2,(H,69,85)(H,70,84)(H,71,83)(H,72,88)(H,73,87)(H,74,89)(H,75,86)/t40-,50-,51-,52+,53-,54+,55+,56-/m1/s1
InChIKey
XWGHWNJLDWWQIX-YOKSVXOCSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(6-aminohexyl)-5,15-dichloro-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(51),47,49,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1295.3406 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1296.3479 291.1
[M+Na]+ 1318.3298 305.2
[M-H]- 1294.3333 289.6
[M+NH4]+ 1313.3744 294.5
[M+K]+ 1334.3038 286.9
[M+H-H2O]+ 1278.3379 282.6
[M+HCOO]- 1340.3388 295.0
[M+CH3COO]- 1354.3545 296.1
[M+Na-2H]- 1316.3153 296.0
[M]+ 1295.3401 305.2
[M]- 1295.3411 305.2
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.