CID 10507782

Chembl334742

Structural Information

Molecular Formula
C30H45N7O6
SMILES
CC(C(=O)C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
InChI
InChI=1S/C30H45N7O6/c1-17(24(40)27(42)31-16-21-33-18-12-10-11-13-19(18)34-21)32-26(41)20(14-23(39)37(8)9)35-28(43)25(30(5,6)7)36-22(38)15-29(2,3)4/h10-13,17,20,25H,14-16H2,1-9H3,(H,31,42)(H,32,41)(H,33,34)(H,35,43)(H,36,38)/t17?,20-,25+/m0/s1
InChIKey
BERNJLZEFJXCLE-KLIUHABISA-N
Compound name
(2S)-N-[4-(1H-benzimidazol-2-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.34314 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.35042 241.5
[M+Na]+ 622.33236 237.1
[M-H]- 598.33586 242.7
[M+NH4]+ 617.37696 235.3
[M+K]+ 638.30630 240.4
[M+H-H2O]+ 582.34040 233.6
[M+HCOO]- 644.34134 212.6
[M+CH3COO]- 658.35699 274.9
[M+Na-2H]- 620.31781 256.1
[M]+ 599.34259 244.1
[M]- 599.34369 244.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.