CID 5277607

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

Structural Information

Molecular Formula
C32H47NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C32H47NO10/c1-3-4-5-8-11-14-24(34)15-12-9-6-7-10-13-16-26(32(42,31(40)41)22-28(35)36)29(37)33-27(30(38)39)21-23-17-19-25(43-2)20-18-23/h13,16-20,26-27,42H,3-12,14-15,21-22H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b16-13+/t26-,27+,32+/m1/s1
InChIKey
MDYAASBFJXCNKY-PFGQUQPBSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

605.32 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.32728 224.7
[M+Na]+ 628.30922 231.4
[M-H]- 604.31272 228.7
[M+NH4]+ 623.35382 232.0
[M+K]+ 644.28316 228.7
[M+H-H2O]+ 588.31726 223.7
[M+HCOO]- 650.31820 221.2
[M+CH3COO]- 664.33385 257.5
[M+Na-2H]- 626.29467 213.0
[M]+ 605.31945 221.6
[M]- 605.32055 221.6
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