CID 6480382

Schembl14190644

Structural Information

Molecular Formula
C38H51NO9S
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=C(C=C2)SC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H51NO9S/c1-3-4-5-8-11-14-30(40)15-12-9-6-7-10-13-16-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-27-17-19-28(20-18-27)29-21-23-31(49-2)24-22-29/h13,16-24,32-33,48H,3-12,14-15,25-26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b16-13+/t32-,33+,38+/m1/s1
InChIKey
DERPDSDTHPTLOU-GNDMAWBBSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]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

697.3284 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.33568 241.3
[M+Na]+ 720.31762 247.9
[M-H]- 696.32112 240.7
[M+NH4]+ 715.36222 247.2
[M+K]+ 736.29156 245.2
[M+H-H2O]+ 680.32566 256.9
[M+HCOO]- 742.32660 239.8
[M+CH3COO]- 756.34225 272.9
[M+Na-2H]- 718.30307 227.6
[M]+ 697.32785 239.1
[M]- 697.32895 239.1
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

No patent data available for this compound.