CID 6480385

Schembl14190647

Structural Information

Molecular Formula
C38H51NO11S
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H51NO11S/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(24-22-29)51(2,49)50/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
XTPBSGSDJZWOAY-GNDMAWBBSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methylsulfonylphenyl)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

729.3183 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.32558 237.7
[M+Na]+ 752.30752 244.0
[M-H]- 728.31102 242.0
[M+NH4]+ 747.35212 247.1
[M+K]+ 768.28146 241.9
[M+H-H2O]+ 712.31556 235.8
[M+HCOO]- 774.31650 238.3
[M+CH3COO]- 788.33215 276.4
[M+Na-2H]- 750.29297 225.0
[M]+ 729.31775 238.3
[M]- 729.31885 238.3
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