CID 491239

Schembl6787709

Structural Information

Molecular Formula
C28H30N4O6S
SMILES
CS(=O)(=O)NC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C28H30N4O6S/c1-39(36,37)31-21-10-7-18(8-11-21)15-24(28(34)35)30-27(33)19-9-12-25-23(16-19)29-26(20-13-14-38-17-20)32(25)22-5-3-2-4-6-22/h7-14,16-17,22,24,31H,2-6,15H2,1H3,(H,30,33)(H,34,35)/t24-/m0/s1
InChIKey
GGKVEJXYFBWYPG-DEOSSOPVSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

550.1886 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.19588 224.4
[M+Na]+ 573.17782 226.8
[M-H]- 549.18132 235.0
[M+NH4]+ 568.22242 227.6
[M+K]+ 589.15176 224.2
[M+H-H2O]+ 533.18586 216.3
[M+HCOO]- 595.18680 234.8
[M+CH3COO]- 609.20245 248.3
[M+Na-2H]- 571.16327 223.0
[M]+ 550.18805 226.8
[M]- 550.18915 226.8
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.