CID 9915812

Chembl422440

Structural Information

Molecular Formula
C29H45N5O6
SMILES
CC(C(=O)C(=O)NCC1=CC=CC=C1)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/C29H45N5O6/c1-18(23(37)26(39)30-17-19-13-11-10-12-14-19)31-25(38)20(15-22(36)34(8)9)32-27(40)24(29(5,6)7)33-21(35)16-28(2,3)4/h10-14,18,20,24H,15-17H2,1-9H3,(H,30,39)(H,31,38)(H,32,40)(H,33,35)/t18?,20-,24+/m0/s1
InChIKey
KGDZOIVZUWZIME-XYJFARLGSA-N
Compound name
(2S)-N-[4-(benzylamino)-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

559.337 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.34428 217.2
[M+Na]+ 582.32622 236.9
[M-H]- 558.32972 237.2
[M+NH4]+ 577.37082 235.2
[M+K]+ 598.30016 231.6
[M+H-H2O]+ 542.33426 218.4
[M+HCOO]- 604.33520 210.2
[M+CH3COO]- 618.35085 270.5
[M+Na-2H]- 580.31167 213.9
[M]+ 559.33645 211.9
[M]- 559.33755 211.9
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.