CID 474776

N-[[(1s)-3-amino-1-hydroxy-3-oxo-propyl]-trihydroxy-[(1s)-1-hydroxyethyl]-[(1r)-1-hydroxy-2-(4-hydroxy-3-propyl-phenyl)ethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

Structural Information

Molecular Formula
C53H86N8O15
SMILES
CCCC1=C(C=CC(=C1)C[C@H]([C@H]2C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)NC[C@@H](CC(C(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N2)O)[C@H](C)O)NC(=O)CCCCCCCCC(C)CC(C)CC)O)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C53H86N8O15/c1-6-14-33-22-32(17-18-38(33)65)23-40(67)45-50(73)59-46(41(68)26-42(54)69)53(76)60-20-19-39(66)47(60)51(74)55-27-34(63)24-36(56-43(70)16-13-11-9-8-10-12-15-30(4)21-29(3)7-2)48(71)57-44(31(5)62)52(75)61-28-35(64)25-37(61)49(72)58-45/h17-18,22,29-31,34-37,39-41,44-47,62-68H,6-16,19-21,23-28H2,1-5H3,(H2,54,69)(H,55,74)(H,56,70)(H,57,71)(H,58,72)(H,59,73)/t29?,30?,31-,34+,35+,36?,37-,39-,40+,41-,44-,45-,46-,47-/m0/s1
InChIKey
NLRQIQBJUOCKLY-AWIUSJIRSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-propylphenyl)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

1074.6212 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.6285 316.8
[M+Na]+ 1097.6104 316.4
[M-H]- 1073.6139 309.5
[M+NH4]+ 1092.6550 313.5
[M+K]+ 1113.5844 303.8
[M+H-H2O]+ 1057.6185 286.0
[M+HCOO]- 1119.6194 313.2
[M+CH3COO]- 1133.6351 315.0
[M+Na-2H]- 1095.5959 322.3
[M]+ 1074.6207 323.1
[M]- 1074.6217 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.