CID 6480387

Schembl14190662

Structural Information

Molecular Formula
C32H48N2O11S
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)NS(=O)(=O)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C32H48N2O11S/c1-3-4-5-8-11-14-25(35)15-12-9-6-7-10-13-16-26(32(43,31(41)42)22-28(36)37)29(38)33-27(30(39)40)21-23-17-19-24(20-18-23)34-46(2,44)45/h13,16-20,26-27,34,43H,3-12,14-15,21-22H2,1-2H3,(H,33,38)(H,36,37)(H,39,40)(H,41,42)/b16-13+/t26-,27+,32+/m1/s1
InChIKey
QBANISXLTXTTFS-PFGQUQPBSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)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

668.29785 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.30513 233.2
[M+Na]+ 691.28707 238.9
[M-H]- 667.29057 239.8
[M+NH4]+ 686.33167 241.1
[M+K]+ 707.26101 237.2
[M+H-H2O]+ 651.29511 229.2
[M+HCOO]- 713.29605 228.3
[M+CH3COO]- 727.31170 267.4
[M+Na-2H]- 689.27252 220.5
[M]+ 668.29730 231.2
[M]- 668.29840 231.2
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