CID 5277594

Schembl6802874

Structural Information

Molecular Formula
C32H47NO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C32H47NO9/c1-3-4-5-8-11-14-25(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)21-24-19-17-23(2)18-20-24/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
ABXFGZGCHQADKM-PFGQUQPBSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

589.3251 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.33238 221.0
[M+Na]+ 612.31432 228.3
[M-H]- 588.31782 224.5
[M+NH4]+ 607.35892 227.7
[M+K]+ 628.28826 225.7
[M+H-H2O]+ 572.32236 220.1
[M+HCOO]- 634.32330 217.7
[M+CH3COO]- 648.33895 255.4
[M+Na-2H]- 610.29977 209.9
[M]+ 589.32455 217.5
[M]- 589.32565 217.5
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