CID 15956049

Chembl382495

Structural Information

Molecular Formula
C34H40N2O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C34H40N2O10S/c1-22(2)18-36(47(39,40)26-12-13-30-31(17-26)44-21-43-30)19-29(37)28(35-34(38)46-32-20-42-33-27(32)14-15-41-33)16-23-8-10-25(11-9-23)45-24-6-4-3-5-7-24/h3-13,17,22,27-29,32-33,37H,14-16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
GIRDHHFJJPREAI-MSUBEGKCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenoxyphenyl)butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

668.24036 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.24764 245.6
[M+Na]+ 691.22958 242.6
[M-H]- 667.23308 260.9
[M+NH4]+ 686.27418 245.6
[M+K]+ 707.20352 249.1
[M+H-H2O]+ 651.23762 243.3
[M+HCOO]- 713.23856 252.0
[M+CH3COO]- 727.25421 270.7
[M+Na-2H]- 689.21503 242.9
[M]+ 668.23981 254.2
[M]- 668.24091 254.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.