CID 516011

Chembl97497

Structural Information

Molecular Formula
C27H36N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNS(=O)(=O)C)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C27H36N4O7S/c1-19(2)14-23(31-27(35)38-18-21-12-8-5-9-13-21)26(34)30-24(15-20-10-6-4-7-11-20)25(33)29-22(17-32)16-28-39(3,36)37/h4-13,17,19,22-24,28H,14-16,18H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t22-,23-,24-/m0/s1
InChIKey
MTSFBHBYHGHZQS-HJOGWXRNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.23047 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.23775 231.3
[M+Na]+ 583.21969 226.7
[M-H]- 559.22319 234.7
[M+NH4]+ 578.26429 232.6
[M+K]+ 599.19363 226.0
[M+H-H2O]+ 543.22773 220.6
[M+HCOO]- 605.22867 243.7
[M+CH3COO]- 619.24432 258.5
[M+Na-2H]- 581.20514 228.7
[M]+ 560.22992 234.4
[M]- 560.23102 234.4
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.