CID 135446958

(2e)-3-{4-[(n-{[1-cyclohexyl-2-(1h-pyrrol-2-yl)-1h-benzimidazol-5-yl]carbonyl}-d-alanyl)amino]phenyl}acrylic acid

Structural Information

Molecular Formula
C30H31N5O4
SMILES
C[C@H](C(=O)NC1=CC=C(C=C1)/C=C/C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CN4)C5CCCCC5
InChI
InChI=1S/C30H31N5O4/c1-19(29(38)33-22-13-9-20(10-14-22)11-16-27(36)37)32-30(39)21-12-15-26-25(18-21)34-28(24-8-5-17-31-24)35(26)23-6-3-2-4-7-23/h5,8-19,23,31H,2-4,6-7H2,1H3,(H,32,39)(H,33,38)(H,36,37)/b16-11+/t19-/m1/s1
InChIKey
HHXAONNITCLTAV-KZIRBZLESA-N
Compound name
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.2376 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.24488 221.0
[M+Na]+ 548.22682 221.3
[M-H]- 524.23032 228.2
[M+NH4]+ 543.27142 223.6
[M+K]+ 564.20076 215.2
[M+H-H2O]+ 508.23486 210.1
[M+HCOO]- 570.23580 233.4
[M+CH3COO]- 584.25145 225.1
[M+Na-2H]- 546.21227 215.8
[M]+ 525.23705 216.6
[M]- 525.23815 216.6
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.