CID 491138

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

Structural Information

Molecular Formula
C33H34N4O7
SMILES
CC1=C(C2=C(N1)C=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/c1-19-24(25-15-23(44-18-30(38)39)9-10-26(25)34-19)16-28(33(41)42-2)36-32(40)20-8-11-29-27(14-20)35-31(21-12-13-43-17-21)37(29)22-6-4-3-5-7-22/h8-15,17,22,28,34H,3-7,16,18H2,1-2H3,(H,36,40)(H,38,39)/t28-/m0/s1
InChIKey
RBSYEZNAEHVYCZ-NDEPHWFRSA-N
Compound name
2-[[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-2-methyl-1H-indol-5-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.24274 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.25002 233.8
[M+Na]+ 621.23196 235.5
[M-H]- 597.23546 244.3
[M+NH4]+ 616.27656 235.5
[M+K]+ 637.20590 233.6
[M+H-H2O]+ 581.24000 225.2
[M+HCOO]- 643.24094 245.1
[M+CH3COO]- 657.25659 238.6
[M+Na-2H]- 619.21741 226.5
[M]+ 598.24219 238.2
[M]- 598.24329 238.2
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.