CID 6321077

Chembl186009

Structural Information

Molecular Formula
C33H45N3O12S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCNC(=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/C33H45N3O12S/c1-21(2)17-36(49(40,41)24-9-10-28-29(16-24)47-20-46-28)18-27(37)26(35-33(39)48-30-19-45-31-25(30)11-14-44-31)15-22-5-7-23(8-6-22)43-13-4-12-34-32(38)42-3/h5-10,16,21,25-27,30-31,37H,4,11-15,17-20H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
SJXSVGWSFSBANZ-JIPUOCAHSA-N
Compound name
methyl N-[3-[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]propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

707.2724 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.27968 264.2
[M+Na]+ 730.26162 266.1
[M-H]- 706.26512 267.8
[M+NH4]+ 725.30622 268.0
[M+K]+ 746.23556 274.5
[M+H-H2O]+ 690.26966 253.6
[M+HCOO]- 752.27060 268.8
[M+CH3COO]- 766.28625 280.6
[M+Na-2H]- 728.24707 282.0
[M]+ 707.27185 290.0
[M]- 707.27295 290.0
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.