CID 491190

Schembl5114167

Structural Information

Molecular Formula
C39H37N7O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)NC(=O)C(=O)NCC6=CC=C(C=C6)C(=O)O)C(=O)N)N=C2C7=COC=C7
InChI
InChI=1S/C39H37N7O7/c40-34(47)32(45-36(48)24-10-13-33-31(16-24)44-35(25-14-15-53-21-25)46(33)28-4-2-1-3-5-28)17-26-20-41-30-12-11-27(18-29(26)30)43-38(50)37(49)42-19-22-6-8-23(9-7-22)39(51)52/h6-16,18,20-21,28,32,41H,1-5,17,19H2,(H2,40,47)(H,42,49)(H,43,50)(H,45,48)(H,51,52)/t32-/m0/s1
InChIKey
KPWCXHFSOQPRHY-YTTGMZPUSA-N
Compound name
4-[[[2-[[3-[(2S)-3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1H-indol-5-yl]amino]-2-oxoacetyl]amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

715.27545 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.28273 247.4
[M+Na]+ 738.26467 254.6
[M-H]- 714.26817 249.1
[M+NH4]+ 733.30927 252.0
[M+K]+ 754.23861 256.0
[M+H-H2O]+ 698.27271 227.3
[M+HCOO]- 760.27365 253.0
[M+CH3COO]- 774.28930 256.2
[M+Na-2H]- 736.25012 260.4
[M]+ 715.27490 285.0
[M]- 715.27600 285.0
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

patents stripe