CID 5278644

Schembl10082709

Structural Information

Molecular Formula
C33H49NO11
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)OC)OC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C33H49NO11/c1-4-5-6-9-12-15-24(35)16-13-10-7-8-11-14-17-25(33(43,32(41)42)22-29(36)37)30(38)34-26(31(39)40)20-23-18-19-27(44-2)28(21-23)45-3/h14,17-19,21,25-26,43H,4-13,15-16,20,22H2,1-3H3,(H,34,38)(H,36,37)(H,39,40)(H,41,42)/b17-14+/t25-,26+,33+/m1/s1
InChIKey
RKQXJINBHCJZTK-ZHHPEHJOSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

635.33057 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.33785 233.1
[M+Na]+ 658.31979 238.9
[M-H]- 634.32329 237.7
[M+NH4]+ 653.36439 241.3
[M+K]+ 674.29373 236.9
[M+H-H2O]+ 618.32783 231.9
[M+HCOO]- 680.32877 229.1
[M+CH3COO]- 694.34442 263.8
[M+Na-2H]- 656.30524 220.3
[M]+ 635.33002 230.6
[M]- 635.33112 230.6
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