CID 474774

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

Structural Information

Molecular Formula
C53H84N8O15
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H](CNC(=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)CC=C)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C53H84N8O15/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/h6,17-18,22,29-31,34-37,39-41,44-47,62-68H,1,7-16,19-21,23-28H2,2-5H3,(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
BKIZYAMEYWKGHJ-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-prop-2-enylphenyl)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

1072.6056 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.6129 315.5
[M+Na]+ 1095.5948 314.9
[M-H]- 1071.5983 308.3
[M+NH4]+ 1090.6394 312.2
[M+K]+ 1111.5688 302.4
[M+H-H2O]+ 1055.6029 284.6
[M+HCOO]- 1117.6038 311.9
[M+CH3COO]- 1131.6195 313.7
[M+Na-2H]- 1093.5803 320.9
[M]+ 1072.6051 321.7
[M]- 1072.6061 321.7
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.