CID 490781

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

Structural Information

Molecular Formula
C35H39N5O5S
SMILES
CC(C)NC1=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/C35H39N5O5S/c1-22(2)36-35-38-27(21-46-35)18-26(16-23-8-11-29(12-9-23)45-20-32(41)42)37-34(43)24-10-13-31-30(17-24)39-33(25-14-15-44-19-25)40(31)28-6-4-3-5-7-28/h8-15,17,19,21-22,26,28H,3-7,16,18,20H2,1-2H3,(H,36,38)(H,37,43)(H,41,42)/t26-/m0/s1
InChIKey
XBLTZFRGAMEMNN-SANMLTNESA-N
Compound name
2-[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2672 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.27448 242.9
[M+Na]+ 664.25642 244.0
[M-H]- 640.25992 256.4
[M+NH4]+ 659.30102 243.2
[M+K]+ 680.23036 241.4
[M+H-H2O]+ 624.26446 234.6
[M+HCOO]- 686.26540 253.6
[M+CH3COO]- 700.28105 247.4
[M+Na-2H]- 662.24187 235.7
[M]+ 641.26665 248.4
[M]- 641.26775 248.4
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.