CID 491139

2-(3-{(2s)-2-[(1-cyclohexyl-2-(3-furyl)benzimidazol-5-yl)carbonylamino]-2-(methoxycarbonyl)ethyl}-1-methylindol-5-yloxy)acetic acid

Structural Information

Molecular Formula
C33H34N4O7
SMILES
CN1C=C(C2=C1C=CC(=C2)OCC(=O)O)C[C@@H](C(=O)OC)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C33H34N4O7/c1-36-17-22(25-16-24(9-11-28(25)36)44-19-30(38)39)15-27(33(41)42-2)35-32(40)20-8-10-29-26(14-20)34-31(21-12-13-43-18-21)37(29)23-6-4-3-5-7-23/h8-14,16-18,23,27H,3-7,15,19H2,1-2H3,(H,35,40)(H,38,39)/t27-/m0/s1
InChIKey
DBWZTEJFAWWKFG-MHZLTWQESA-N
Compound name
2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.24274 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.25002 234.8
[M+Na]+ 621.23196 237.0
[M-H]- 597.23546 246.4
[M+NH4]+ 616.27656 237.1
[M+K]+ 637.20590 235.5
[M+H-H2O]+ 581.24000 225.8
[M+HCOO]- 643.24094 247.5
[M+CH3COO]- 657.25659 240.1
[M+Na-2H]- 619.21741 227.6
[M]+ 598.24219 240.7
[M]- 598.24329 240.7
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.