CID 6480379

Schembl14190643

Structural Information

Molecular Formula
C39H54N2O11S
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)N(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C39H54N2O11S/c1-4-5-6-9-12-15-31(42)16-13-10-7-8-11-14-17-33(39(50,38(48)49)27-35(43)44)36(45)40-34(37(46)47)26-28-18-20-29(21-19-28)30-22-24-32(25-23-30)53(51,52)41(2)3/h14,17-25,33-34,50H,4-13,15-16,26-27H2,1-3H3,(H,40,45)(H,43,44)(H,46,47)(H,48,49)/b17-14+/t33-,34+,39+/m1/s1
InChIKey
FOJBCKNEJLMOID-RSDYICRSSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-[4-(dimethylsulfamoyl)phenyl]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

758.34485 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.35213 244.9
[M+Na]+ 781.33407 253.5
[M-H]- 757.33757 252.6
[M+NH4]+ 776.37867 257.1
[M+K]+ 797.30801 251.4
[M+H-H2O]+ 741.34211 243.7
[M+HCOO]- 803.34305 242.4
[M+CH3COO]- 817.35870 286.9
[M+Na-2H]- 779.31952 232.9
[M]+ 758.34430 245.0
[M]- 758.34540 245.0
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.