CID 489998

Chembl320947

Structural Information

Molecular Formula
C27H42ClN3O5
SMILES
CC(C)C[C@@H](C(=O)CCl)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C27H42ClN3O5/c1-17(2)12-21(24(32)15-28)29-25(33)22(13-18(3)4)30-26(34)23(14-19(5)6)31-27(35)36-16-20-10-8-7-9-11-20/h7-11,17-19,21-23H,12-16H2,1-6H3,(H,29,33)(H,30,34)(H,31,35)/t21-,22-,23-/m0/s1
InChIKey
DBGWDYBWTLQBGQ-VABKMULXSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.2813 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.28858 232.2
[M+Na]+ 546.27052 228.9
[M-H]- 522.27402 233.4
[M+NH4]+ 541.31512 236.4
[M+K]+ 562.24446 228.0
[M+H-H2O]+ 506.27856 224.6
[M+HCOO]- 568.27950 214.8
[M+CH3COO]- 582.29515 256.1
[M+Na-2H]- 544.25597 220.9
[M]+ 523.28075 237.0
[M]- 523.28185 237.0
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.