CID 472454

But-3-enyl n-[(1s,2r)-3-[(4-acetamidophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C27H37N3O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCCC=C)O)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C
InChI
InChI=1S/C27H37N3O6S/c1-5-6-16-36-27(33)29-25(17-22-10-8-7-9-11-22)26(32)19-30(18-20(2)3)37(34,35)24-14-12-23(13-15-24)28-21(4)31/h5,7-15,20,25-26,32H,1,6,16-19H2,2-4H3,(H,28,31)(H,29,33)/t25-,26+/m0/s1
InChIKey
DVJRTZQZDWHUCI-IZZNHLLZSA-N
Compound name
but-3-enyl N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.2403 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.24758 228.0
[M+Na]+ 554.22952 225.5
[M-H]- 530.23302 231.9
[M+NH4]+ 549.27412 231.4
[M+K]+ 570.20346 223.5
[M+H-H2O]+ 514.23756 217.8
[M+HCOO]- 576.23850 240.0
[M+CH3COO]- 590.25415 252.8
[M+Na-2H]- 552.21497 224.2
[M]+ 531.23975 232.3
[M]- 531.24085 232.3
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.