CID 15956061

Chembl204924

Structural Information

Molecular Formula
C37H45N3O12S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)OC)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/C37H45N3O12S/c1-23(2)19-40(53(44,45)28-12-13-32-33(17-28)50-22-49-32)20-31(41)30(39-37(43)52-34-21-48-35-29(34)14-15-47-35)16-24-4-8-26(9-5-24)51-27-10-6-25(7-11-27)18-38-36(42)46-3/h4-13,17,23,29-31,34-35,41H,14-16,18-22H2,1-3H3,(H,38,42)(H,39,43)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
PIZZDTWABRGEJH-DDRLJDNISA-N
Compound name
methyl N-[[4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]phenyl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

755.2724 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.27968 274.1
[M+Na]+ 778.26162 277.7
[M-H]- 754.26512 279.1
[M+NH4]+ 773.30622 278.8
[M+K]+ 794.23556 284.6
[M+H-H2O]+ 738.26966 262.5
[M+HCOO]- 800.27060 279.4
[M+CH3COO]- 814.28625 282.1
[M+Na-2H]- 776.24707 292.4
[M]+ 755.27185 304.8
[M]- 755.27295 304.8
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.