CID 490783

2-[4-[(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[2-(methylamino)thiazol-4-yl]propyl]phenoxy]acetic acid

Structural Information

Molecular Formula
C33H35N5O5S
SMILES
CNC1=NC(=CS1)C[C@H](CC2=CC=C(C=C2)OCC(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C33H35N5O5S/c1-34-33-36-25(20-44-33)17-24(15-21-7-10-27(11-8-21)43-19-30(39)40)35-32(41)22-9-12-29-28(16-22)37-31(23-13-14-42-18-23)38(29)26-5-3-2-4-6-26/h7-14,16,18,20,24,26H,2-6,15,17,19H2,1H3,(H,34,36)(H,35,41)(H,39,40)/t24-/m0/s1
InChIKey
QNPQMGHUJGPJGR-DEOSSOPVSA-N
Compound name
2-[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[2-(methylamino)-1,3-thiazol-4-yl]propyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.2359 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.24318 235.4
[M+Na]+ 636.22512 237.9
[M-H]- 612.22862 249.1
[M+NH4]+ 631.26972 237.0
[M+K]+ 652.19906 234.8
[M+H-H2O]+ 596.23316 227.0
[M+HCOO]- 658.23410 247.8
[M+CH3COO]- 672.24975 240.8
[M+Na-2H]- 634.21057 229.7
[M]+ 613.23535 240.8
[M]- 613.23645 240.8
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.