CID 480503

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

Structural Information

Molecular Formula
C32H45N3O11S
SMILES
CC(C)(CCCCNC(=O)OC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C32H45N3O11S/c1-32(2,13-7-8-14-33-30(37)41-3)20-35(47(39,40)25-11-12-28-29(16-25)45-22-44-28)17-27(36)26(15-23-9-5-4-6-10-23)34-31(38)46-24-18-42-21-43-19-24/h4-6,9-12,16,24,26-27,36H,7-8,13-15,17-22H2,1-3H3,(H,33,37)(H,34,38)/t26-,27+/m0/s1
InChIKey
OXPYTBYAUWNNKU-RRPNLBNLSA-N
Compound name
methyl N-[6-[1,3-benzodioxol-5-ylsulfonyl-[(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

679.27747 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.28475 252.6
[M+Na]+ 702.26669 245.9
[M-H]- 678.27019 261.6
[M+NH4]+ 697.31129 246.6
[M+K]+ 718.24063 252.6
[M+H-H2O]+ 662.27473 244.6
[M+HCOO]- 724.27567 256.7
[M+CH3COO]- 738.29132 275.6
[M+Na-2H]- 700.25214 288.3
[M]+ 679.27692 260.1
[M]- 679.27802 260.1
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.