CID 6476732

Schembl5122407

Structural Information

Molecular Formula
C30H30N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=C(C=C4)O)/C=C/C(=O)O)C(=O)N)N=C2C5=COC=C5
InChI
InChI=1S/C30H30N4O6/c31-28(38)24(15-18-6-10-26(35)19(14-18)8-11-27(36)37)33-30(39)20-7-9-25-23(16-20)32-29(21-12-13-40-17-21)34(25)22-4-2-1-3-5-22/h6-14,16-17,22,24,35H,1-5,15H2,(H2,31,38)(H,33,39)(H,36,37)/b11-8+/t24-/m0/s1
InChIKey
KFFDYPCRNTXSRY-DDVUFSRBSA-N
Compound name
(E)-3-[5-[(2S)-3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-2-hydroxyphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

542.21655 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22383 225.3
[M+Na]+ 565.20577 226.1
[M-H]- 541.20927 234.3
[M+NH4]+ 560.25037 227.0
[M+K]+ 581.17971 222.7
[M+H-H2O]+ 525.21381 215.5
[M+HCOO]- 587.21475 237.7
[M+CH3COO]- 601.23040 249.8
[M+Na-2H]- 563.19122 219.0
[M]+ 542.21600 223.3
[M]- 542.21710 223.3
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.