CID 6321078

Chembl364455

Structural Information

Molecular Formula
C34H47N3O12S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCCNC(=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/C34H47N3O12S/c1-22(2)18-37(50(41,42)25-10-11-29-30(17-25)48-21-47-29)19-28(38)27(36-34(40)49-31-20-46-32-26(31)12-15-45-32)16-23-6-8-24(9-7-23)44-14-5-4-13-35-33(39)43-3/h6-11,17,22,26-28,31-32,38H,4-5,12-16,18-21H2,1-3H3,(H,35,39)(H,36,40)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
HLCFNJUBAVMDCU-OLNQLETPSA-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]butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.288 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.29528 266.9
[M+Na]+ 744.27722 268.8
[M-H]- 720.28072 270.5
[M+NH4]+ 739.32182 270.7
[M+K]+ 760.25116 277.0
[M+H-H2O]+ 704.28526 256.2
[M+HCOO]- 766.28620 271.4
[M+CH3COO]- 780.30185 283.1
[M+Na-2H]- 742.26267 284.7
[M]+ 721.28745 292.7
[M]- 721.28855 292.7
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.