CID 10722350

Chembl334884

Structural Information

Molecular Formula
C30H45N5O8
SMILES
CC(C(=O)C(=O)NCC1=CC2=C(C=C1)OCO2)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/C30H45N5O8/c1-17(24(38)27(40)31-15-18-10-11-20-21(12-18)43-16-42-20)32-26(39)19(13-23(37)35(8)9)33-28(41)25(30(5,6)7)34-22(36)14-29(2,3)4/h10-12,17,19,25H,13-16H2,1-9H3,(H,31,40)(H,32,39)(H,33,41)(H,34,36)/t17?,19-,25+/m0/s1
InChIKey
IGXRWVARPATNET-DNGAFLCXSA-N
Compound name
(2S)-N-[4-(1,3-benzodioxol-5-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

603.32684 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.33412 221.0
[M+Na]+ 626.31606 245.5
[M-H]- 602.31956 245.3
[M+NH4]+ 621.36066 242.8
[M+K]+ 642.29000 249.4
[M+H-H2O]+ 586.32410 241.1
[M+HCOO]- 648.32504 224.7
[M+CH3COO]- 662.34069 278.5
[M+Na-2H]- 624.30151 272.9
[M]+ 603.32629 219.1
[M]- 603.32739 219.1
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.