CID 15957880

Schembl13537974

Structural Information

Molecular Formula
C27H36N2O8S
SMILES
CC(C)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=CC=CC(=C4)O
InChI
InChI=1S/C27H36N2O8S/c1-18(2)15-29(38(33,34)21-10-6-9-20(30)14-21)16-24(31)23(13-19-7-4-3-5-8-19)28-27(32)37-25-17-36-26-22(25)11-12-35-26/h3-10,14,18,22-26,30-31H,11-13,15-17H2,1-2H3,(H,28,32)/t22-,23-,24+,25-,26+/m0/s1
InChIKey
NXTDTEXOXRQYNK-HEXNFIEUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

548.21924 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.22652 226.7
[M+Na]+ 571.20846 224.5
[M-H]- 547.21196 235.6
[M+NH4]+ 566.25306 231.1
[M+K]+ 587.18240 226.7
[M+H-H2O]+ 531.21650 221.0
[M+HCOO]- 593.21744 234.6
[M+CH3COO]- 607.23309 248.2
[M+Na-2H]- 569.19391 223.7
[M]+ 548.21869 231.1
[M]- 548.21979 231.1
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

patents stripe