CID 5277596

(2s)-2-hydroxy-2-[(e,1s)-1-[[(1s)-2-hydroxy-2-oxo-1-[(4-prop-2-ynoxyphenyl)methyl]ethyl]carbamoyl]-10-oxo-heptadec-2-enyl]butanedioic acid

Structural Information

Molecular Formula
C34H47NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC#C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C34H47NO10/c1-3-5-6-9-12-15-26(36)16-13-10-7-8-11-14-17-28(34(44,33(42)43)24-30(37)38)31(39)35-29(32(40)41)23-25-18-20-27(21-19-25)45-22-4-2/h2,14,17-21,28-29,44H,3,5-13,15-16,22-24H2,1H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b17-14+/t28-,29+,34+/m1/s1
InChIKey
XHBJRCJCGWVOBK-NHHUHZJASA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-prop-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

629.32 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.32728 242.6
[M+Na]+ 652.30922 248.5
[M-H]- 628.31272 245.7
[M+NH4]+ 647.35382 249.3
[M+K]+ 668.28316 246.8
[M+H-H2O]+ 612.31726 241.6
[M+HCOO]- 674.31820 239.2
[M+CH3COO]- 688.33385 261.0
[M+Na-2H]- 650.29467 231.8
[M]+ 629.31945 240.0
[M]- 629.32055 240.0
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

patents stripe