CID 491015

2-(3,4-dimethoxyphenyl)-2-[[2-(3-furyl)-1-[(1r,2r)-2-hydroxycyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid

Structural Information

Molecular Formula
C28H29N3O7
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)[C@@H]5CCCC[C@H]5O)OC
InChI
InChI=1S/C28H29N3O7/c1-36-23-10-8-16(14-24(23)37-2)25(28(34)35)30-27(33)17-7-9-20-19(13-17)29-26(18-11-12-38-15-18)31(20)21-5-3-4-6-22(21)32/h7-15,21-22,25,32H,3-6H2,1-2H3,(H,30,33)(H,34,35)/t21-,22-,25?/m1/s1
InChIKey
LYYIIAXDPXJQHA-QQMHWKEJSA-N
Compound name
2-(3,4-dimethoxyphenyl)-2-[[2-(furan-3-yl)-1-[(1R,2R)-2-hydroxycyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.20056 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.20784 218.4
[M+Na]+ 542.18978 221.3
[M-H]- 518.19328 228.4
[M+NH4]+ 537.23438 222.0
[M+K]+ 558.16372 219.5
[M+H-H2O]+ 502.19782 208.8
[M+HCOO]- 564.19876 231.7
[M+CH3COO]- 578.21441 243.4
[M+Na-2H]- 540.17523 213.4
[M]+ 519.20001 221.0
[M]- 519.20111 221.0
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.