CID 5277606

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

Structural Information

Molecular Formula
C34H49NO10
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/C34H49NO10/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/h4,14,17-21,28-29,44H,2-3,5-13,15-16,22-24H2,1H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b17-14+/t28-,29+,34+/m1/s1
InChIKey
VPSFBOXXWDDJSU-NHHUHZJASA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-prop-2-enoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

631.33563 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.34291 228.7
[M+Na]+ 654.32485 235.6
[M-H]- 630.32835 232.7
[M+NH4]+ 649.36945 236.3
[M+K]+ 670.29879 233.4
[M+H-H2O]+ 614.33289 227.6
[M+HCOO]- 676.33383 225.1
[M+CH3COO]- 690.34948 262.4
[M+Na-2H]- 652.31030 216.7
[M]+ 631.33508 225.7
[M]- 631.33618 225.7
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

patents stripe