CID 3009719

N-[[(1r)-3-[[(e)-hydrazinylidenemethyl]amino]-1-hydroxy-propyl]-tetrahydroxy-[(1r)-1-hydroxyethyl]-[(1r)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

Structural Information

Molecular Formula
C51H84N10O15
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](CCN=CNN)O)O)O)O
InChI
InChI=1S/C51H84N10O15/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-40(69)55-34-25-39(68)47(72)59-49(74)44-37(66)19-21-60(44)51(76)43(36(65)18-20-53-27-54-52)58-48(73)42(38(67)23-31-14-16-32(63)17-15-31)57-46(71)35-24-33(64)26-61(35)50(75)41(30(4)62)56-45(34)70/h14-17,27-30,33-39,41-44,47,62-68,72H,5-13,18-26,52H2,1-4H3,(H,53,54)(H,55,69)(H,56,70)(H,57,71)(H,58,73)(H,59,74)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,39-,41+,42+,43+,44+,47-/m1/s1
InChIKey
PLZIGNPGIGZAQK-RGOSRFBMSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-(hydrazinylmethylideneamino)-1-hydroxypropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1076.6118 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.6191 316.1
[M+Na]+ 1099.6010 314.5
[M-H]- 1075.6045 307.5
[M+NH4]+ 1094.6456 312.3
[M+K]+ 1115.5750 305.3
[M+H-H2O]+ 1059.6091 285.2
[M+HCOO]- 1121.6100 311.8
[M+CH3COO]- 1135.6257 313.6
[M+Na-2H]- 1097.5865 324.3
[M]+ 1076.6113 320.4
[M]- 1076.6123 320.4
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.