CID 6480375

Schembl14190638

Structural Information

Molecular Formula
C37H50N2O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)NC2=CC=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H50N2O9/c1-2-3-4-7-13-18-30(40)19-14-8-5-6-9-15-20-31(37(48,36(46)47)26-33(41)42)34(43)39-32(35(44)45)25-27-21-23-29(24-22-27)38-28-16-11-10-12-17-28/h10-12,15-17,20-24,31-32,38,48H,2-9,13-14,18-19,25-26H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b20-15+/t31-,32+,37+/m1/s1
InChIKey
WVRILJCMNZCYAY-XKJRDRPJSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-2-(4-anilinophenyl)-1-carboxyethyl]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

666.3516 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.35888 225.5
[M+Na]+ 689.34082 235.6
[M-H]- 665.34432 230.5
[M+NH4]+ 684.38542 231.5
[M+K]+ 705.31476 230.0
[M+H-H2O]+ 649.34886 225.0
[M+HCOO]- 711.34980 224.0
[M+CH3COO]- 725.36545 271.5
[M+Na-2H]- 687.32627 214.5
[M]+ 666.35105 220.0
[M]- 666.35215 220.0
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