CID 480344

Schembl1602211

Structural Information

Molecular Formula
C28H38N2O8S
SMILES
CC(=O)CCCCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C28H38N2O8S/c1-21(31)8-6-7-16-30(39(34,35)25-13-11-23(36-2)12-14-25)19-27(32)26(18-22-9-4-3-5-10-22)29-28(33)38-24-15-17-37-20-24/h3-5,9-14,24,26-27,32H,6-8,15-20H2,1-2H3,(H,29,33)/t24-,26-,27+/m0/s1
InChIKey
FRMSKXXROKYXLI-DOEKTCAHSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(5-oxohexyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

562.23486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24214 233.5
[M+Na]+ 585.22408 230.2
[M-H]- 561.22758 241.2
[M+NH4]+ 580.26868 235.9
[M+K]+ 601.19802 230.8
[M+H-H2O]+ 545.23212 224.1
[M+HCOO]- 607.23306 244.2
[M+CH3COO]- 621.24871 252.1
[M+Na-2H]- 583.20953 229.9
[M]+ 562.23431 239.3
[M]- 562.23541 239.3
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.