CID 11801777

Chembl337383

Structural Information

Molecular Formula
C31H49N5O7
SMILES
CC(C(=O)C(=O)NCCOCC1=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/C31H49N5O7/c1-20(25(39)28(41)32-15-16-43-19-21-13-11-10-12-14-21)33-27(40)22(17-24(38)36(8)9)34-29(42)26(31(5,6)7)35-23(37)18-30(2,3)4/h10-14,20,22,26H,15-19H2,1-9H3,(H,32,41)(H,33,40)(H,34,42)(H,35,37)/t20?,22-,26+/m0/s1
InChIKey
ZLAZZIGQINRMJB-CPNSHCRNSA-N
Compound name
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-(2-phenylmethoxyethylamino)butan-2-yl]-N',N'-dimethylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

603.3632 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.37048 225.4
[M+Na]+ 626.35242 244.2
[M-H]- 602.35592 245.2
[M+NH4]+ 621.39702 244.0
[M+K]+ 642.32636 239.7
[M+H-H2O]+ 586.36046 226.5
[M+HCOO]- 648.36140 217.4
[M+CH3COO]- 662.37705 277.9
[M+Na-2H]- 624.33787 221.0
[M]+ 603.36265 220.5
[M]- 603.36375 220.5
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

patents stripe