CID 5743091

5-[(n-{[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}-d-alanyl)amino]-1-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C31H31N5O5
SMILES
C[C@H](C(=O)NC1=CC2=C(C=C1)N(C(=C2)C(=O)O)C)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C31H31N5O5/c1-18(29(37)33-22-9-11-25-21(14-22)16-27(31(39)40)35(25)2)32-30(38)19-8-10-26-24(15-19)34-28(20-12-13-41-17-20)36(26)23-6-4-3-5-7-23/h8-18,23H,3-7H2,1-2H3,(H,32,38)(H,33,37)(H,39,40)/t18-/m1/s1
InChIKey
ZWCIKGVPZMDICP-GOSISDBHSA-N
Compound name
5-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]-1-methylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.23254 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.23982 225.1
[M+Na]+ 576.22176 228.2
[M-H]- 552.22526 237.2
[M+NH4]+ 571.26636 229.3
[M+K]+ 592.19570 225.4
[M+H-H2O]+ 536.22980 216.3
[M+HCOO]- 598.23074 239.5
[M+CH3COO]- 612.24639 231.3
[M+Na-2H]- 574.20721 219.4
[M]+ 553.23199 227.6
[M]- 553.23309 227.6
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.