CID 490981

(2s)-2-[[1-cyclohexyl-2-(2,4-dihydroxyphenyl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C30H28N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=C(C=C(C=C6)O)O
InChI
InChI=1S/C30H28N4O6/c35-18-8-10-23-21(13-18)22(15-31-23)27(30(39)40)33-29(38)16-6-11-25-24(12-16)32-28(20-9-7-19(36)14-26(20)37)34(25)17-4-2-1-3-5-17/h6-15,17,27,31,35-37H,1-5H2,(H,33,38)(H,39,40)/t27-/m0/s1
InChIKey
UEWYIHGAIHVORV-MHZLTWQESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(2,4-dihydroxyphenyl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.20087 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.20815 218.6
[M+Na]+ 563.19009 221.8
[M-H]- 539.19359 224.7
[M+NH4]+ 558.23469 220.4
[M+K]+ 579.16403 216.1
[M+H-H2O]+ 523.19813 209.3
[M+HCOO]- 585.19907 227.1
[M+CH3COO]- 599.21472 222.9
[M+Na-2H]- 561.17554 214.8
[M]+ 540.20032 216.1
[M]- 540.20142 216.1
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.