CID 480505

Methyl n-[6-[(4-aminophenyl)sulfonyl-[(2r,3s)-3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-5,5-dimethyl-hexyl]carbamate

Structural Information

Molecular Formula
C31H46N4O9S
SMILES
CC(C)(CCCCNC(=O)OC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C31H46N4O9S/c1-31(2,15-7-8-16-33-29(37)41-3)21-35(45(39,40)26-13-11-24(32)12-14-26)18-28(36)27(17-23-9-5-4-6-10-23)34-30(38)44-25-19-42-22-43-20-25/h4-6,9-14,25,27-28,36H,7-8,15-22,32H2,1-3H3,(H,33,37)(H,34,38)/t27-,28+/m0/s1
InChIKey
GLLVXOCQZLNUKU-WUFINQPMSA-N
Compound name
methyl N-[6-[(4-aminophenyl)sulfonyl-[(2R,3S)-3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.2985 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.30578 248.8
[M+Na]+ 673.28772 241.6
[M-H]- 649.29122 254.9
[M+NH4]+ 668.33232 243.4
[M+K]+ 689.26166 244.7
[M+H-H2O]+ 633.29576 237.5
[M+HCOO]- 695.29670 255.6
[M+CH3COO]- 709.31235 274.2
[M+Na-2H]- 671.27317 249.6
[M]+ 650.29795 251.9
[M]- 650.29905 251.9
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.