CID 480335

Schembl1601876

Structural Information

Molecular Formula
C32H41N3O9S
SMILES
CC(C)(CCCC#N)CN(C[C@H]([C@H](CC1=CC=CC=C1)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/C32H41N3O9S/c1-32(2,13-6-7-14-33)20-35(45(38,39)23-10-11-27-28(17-23)43-21-42-27)18-26(36)25(16-22-8-4-3-5-9-22)34-31(37)44-29-19-41-30-24(29)12-15-40-30/h3-5,8-11,17,24-26,29-30,36H,6-7,12-13,15-16,18-21H2,1-2H3,(H,34,37)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
VAYRKWOUVHLCSN-UGSBDYSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

643.25635 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.26363 252.8
[M+Na]+ 666.24557 253.8
[M-H]- 642.24907 261.4
[M+NH4]+ 661.29017 253.7
[M+K]+ 682.21951 254.5
[M+H-H2O]+ 626.25361 243.1
[M+HCOO]- 688.25455 255.4
[M+CH3COO]- 702.27020 268.9
[M+Na-2H]- 664.23102 250.9
[M]+ 643.25580 254.8
[M]- 643.25690 254.8
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

patents stripe