CID 482281

Chembl1631755

Structural Information

Molecular Formula
C31H50N4O4S
SMILES
CC[C@H](C1=CC=CC=C1)NC(=O)N2C(CC2=O)SC[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
InChI
InChI=1S/C31H50N4O4S/c1-10-23(21-14-12-11-13-15-21)33-29(39)35-25(37)17-26(35)40-19-22(16-20(2)3)32-28(38)27(31(7,8)9)34-24(36)18-30(4,5)6/h11-15,20,22-23,26-27H,10,16-19H2,1-9H3,(H,32,38)(H,33,39)(H,34,36)/t22-,23+,26?,27+/m0/s1
InChIKey
OCWXNGWMHIGPKB-CLKMEMPGSA-N
Compound name
2-[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentyl]sulfanyl-4-oxo-N-[(1R)-1-phenylpropyl]azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

574.3553 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.36258 255.9
[M+Na]+ 597.34452 248.0
[M-H]- 573.34802 256.8
[M+NH4]+ 592.38912 250.2
[M+K]+ 613.31846 250.3
[M+H-H2O]+ 557.35256 238.5
[M+HCOO]- 619.35350 258.2
[M+CH3COO]- 633.36915 266.4
[M+Na-2H]- 595.32997 245.0
[M]+ 574.35475 266.0
[M]- 574.35585 266.0
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.