CID 5277605

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

Structural Information

Molecular Formula
C34H51NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C34H51NO10/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/h14,17-21,28-29,44H,3-13,15-16,22-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b17-14+/t28-,29+,34+/m1/s1
InChIKey
CULQPFFSGGWWDX-NHHUHZJASA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-propoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

633.3513 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.35858 231.2
[M+Na]+ 656.34052 237.6
[M-H]- 632.34402 234.5
[M+NH4]+ 651.38512 238.5
[M+K]+ 672.31446 235.7
[M+H-H2O]+ 616.34856 230.1
[M+HCOO]- 678.34950 226.9
[M+CH3COO]- 692.36515 262.9
[M+Na-2H]- 654.32597 218.7
[M]+ 633.35075 228.3
[M]- 633.35185 228.3
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

patents stripe