CID 6321075

Chembl361093

Structural Information

Molecular Formula
C34H47N3O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCCNC(=O)C)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/C34H47N3O11S/c1-22(2)18-37(49(41,42)26-10-11-30-31(17-26)47-21-46-30)19-29(39)28(36-34(40)48-32-20-45-33-27(32)12-15-44-33)16-24-6-8-25(9-7-24)43-14-5-4-13-35-23(3)38/h6-11,17,22,27-29,32-33,39H,4-5,12-16,18-21H2,1-3H3,(H,35,38)(H,36,40)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
PEZLFNVBUFKFBB-MSUBEGKCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(4-acetamidobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.29315 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.30043 265.3
[M+Na]+ 728.28237 267.6
[M-H]- 704.28587 269.0
[M+NH4]+ 723.32697 269.3
[M+K]+ 744.25631 275.7
[M+H-H2O]+ 688.29041 254.5
[M+HCOO]- 750.29135 270.0
[M+CH3COO]- 764.30700 281.5
[M+Na-2H]- 726.26782 283.4
[M]+ 705.29260 292.1
[M]- 705.29370 292.1
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.