CID 6321076

Chembl189610

Structural Information

Molecular Formula
C32H43N3O12S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCNC(=O)OC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C32H43N3O12S/c1-20(2)16-35(48(39,40)23-8-9-27-28(15-23)46-19-45-27)17-26(36)25(34-32(38)47-29-18-44-30-24(29)10-12-43-30)14-21-4-6-22(7-5-21)42-13-11-33-31(37)41-3/h4-9,15,20,24-26,29-30,36H,10-14,16-19H2,1-3H3,(H,33,37)(H,34,38)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
XAIXQLCGIVAKJT-UGSBDYSCSA-N
Compound name
methyl N-[2-[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]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

693.2568 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.26408 261.6
[M+Na]+ 716.24602 263.4
[M-H]- 692.24952 265.1
[M+NH4]+ 711.29062 265.3
[M+K]+ 732.21996 271.9
[M+H-H2O]+ 676.25406 250.9
[M+HCOO]- 738.25500 266.2
[M+CH3COO]- 752.27065 278.0
[M+Na-2H]- 714.23147 279.2
[M]+ 693.25625 287.2
[M]- 693.25735 287.2
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

patents stripe