CID 490784

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

Structural Information

Molecular Formula
C34H37N5O5S
SMILES
CN(C)C1=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/C34H37N5O5S/c1-38(2)34-36-26(21-45-34)18-25(16-22-8-11-28(12-9-22)44-20-31(40)41)35-33(42)23-10-13-30-29(17-23)37-32(24-14-15-43-19-24)39(30)27-6-4-3-5-7-27/h8-15,17,19,21,25,27H,3-7,16,18,20H2,1-2H3,(H,35,42)(H,40,41)/t25-/m0/s1
InChIKey
WTMSMVZZCHFOJJ-VWLOTQADSA-N
Compound name
2-[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[2-(dimethylamino)-1,3-thiazol-4-yl]propyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.2515 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.25878 241.2
[M+Na]+ 650.24072 243.2
[M-H]- 626.24422 256.0
[M+NH4]+ 645.28532 242.7
[M+K]+ 666.21466 241.2
[M+H-H2O]+ 610.24876 232.6
[M+HCOO]- 672.24970 253.5
[M+CH3COO]- 686.26535 246.5
[M+Na-2H]- 648.22617 234.3
[M]+ 627.25095 247.9
[M]- 627.25205 247.9
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.