CID 480333

Schembl1601814

Structural Information

Molecular Formula
C32H41N3O9S
SMILES
CC(C)(CCC#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)OCCO5
InChI
InChI=1S/C32H41N3O9S/c1-32(2,12-6-13-33)21-35(45(38,39)23-9-10-27-28(18-23)41-16-15-40-27)19-26(36)25(17-22-7-4-3-5-8-22)34-31(37)44-29-20-43-30-24(29)11-14-42-30/h3-5,7-10,18,24-26,29-30,36H,6,11-12,14-17,19-21H2,1-2H3,(H,34,37)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
NGKABBWNNPLULA-UGSBDYSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.26363 251.0
[M+Na]+ 666.24557 251.5
[M-H]- 642.24907 258.7
[M+NH4]+ 661.29017 250.0
[M+K]+ 682.21951 252.0
[M+H-H2O]+ 626.25361 239.5
[M+HCOO]- 688.25455 251.6
[M+CH3COO]- 702.27020 270.0
[M+Na-2H]- 664.23102 250.4
[M]+ 643.25580 251.0
[M]- 643.25690 251.0
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