CID 6478193

Chembl330155

Structural Information

Molecular Formula
C30H40N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/S(=O)(=O)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H40N4O7S/c1-21(2)18-25(34-30(38)41-20-23-12-8-5-9-13-23)29(37)33-26(19-22-10-6-4-7-11-22)28(36)32-24(14-15-27(31)35)16-17-42(3,39)40/h4-13,16-17,21,24-26H,14-15,18-20H2,1-3H3,(H2,31,35)(H,32,36)(H,33,37)(H,34,38)/b17-16+/t24-,25-,26-/m0/s1
InChIKey
GPXSKDFPNILVCP-QRCURLSBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-methylsulfonyl-6-oxohex-1-en-3-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

600.2618 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.26908 243.0
[M+Na]+ 623.25102 237.1
[M-H]- 599.25452 245.3
[M+NH4]+ 618.29562 242.2
[M+K]+ 639.22496 235.9
[M+H-H2O]+ 583.25906 232.3
[M+HCOO]- 645.26000 253.0
[M+CH3COO]- 659.27565 266.1
[M+Na-2H]- 621.23647 237.2
[M]+ 600.26125 244.7
[M]- 600.26235 244.7
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.