CID 480499

((3s)-oxolan-3-yloxy)-n-((1s,2r)-3-{(2h-benzo[d]1,3-dioxolan-5-ylsulfonyl)[6-(methoxycarbonylamino)-2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C32H45N3O10S
SMILES
CC(C)(CCCCNC(=O)OC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C32H45N3O10S/c1-32(2,14-7-8-15-33-30(37)41-3)21-35(46(39,40)25-11-12-28-29(18-25)44-22-43-28)19-27(36)26(17-23-9-5-4-6-10-23)34-31(38)45-24-13-16-42-20-24/h4-6,9-12,18,24,26-27,36H,7-8,13-17,19-22H2,1-3H3,(H,33,37)(H,34,38)/t24-,26-,27+/m0/s1
InChIKey
OUCAXUAUWQKVLK-DOEKTCAHSA-N
Compound name
methyl N-[6-[1,3-benzodioxol-5-ylsulfonyl-[(2R,3S)-2-hydroxy-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutyl]amino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.2826 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.28988 251.2
[M+Na]+ 686.27182 245.3
[M-H]- 662.27532 260.6
[M+NH4]+ 681.31642 249.4
[M+K]+ 702.24576 250.5
[M+H-H2O]+ 646.27986 245.1
[M+HCOO]- 708.28080 258.2
[M+CH3COO]- 722.29645 271.5
[M+Na-2H]- 684.25727 252.0
[M]+ 663.28205 259.3
[M]- 663.28315 259.3
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.