CID 6480388

Schembl14190663

Structural Information

Molecular Formula
C33H48N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)NC(=O)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C33H48N2O10/c1-3-4-5-8-11-14-26(37)15-12-9-6-7-10-13-16-27(33(45,32(43)44)22-29(38)39)30(40)35-28(31(41)42)21-24-17-19-25(20-18-24)34-23(2)36/h13,16-20,27-28,45H,3-12,14-15,21-22H2,1-2H3,(H,34,36)(H,35,40)(H,38,39)(H,41,42)(H,43,44)/b16-13+/t27-,28+,33+/m1/s1
InChIKey
JXZQOVBCYVJKNK-DPJRPSCJSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-2-(4-acetamidophenyl)-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

632.3309 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.33818 228.7
[M+Na]+ 655.32012 237.3
[M-H]- 631.32362 236.5
[M+NH4]+ 650.36472 236.9
[M+K]+ 671.29406 234.2
[M+H-H2O]+ 615.32816 227.3
[M+HCOO]- 677.32910 221.2
[M+CH3COO]- 691.34475 265.6
[M+Na-2H]- 653.30557 217.6
[M]+ 632.33035 223.5
[M]- 632.33145 223.5
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