CID 480340

Schembl1602710

Structural Information

Molecular Formula
C27H33N3O8S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CCC#N)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O
InChI
InChI=1S/C27H33N3O8S/c1-35-20-8-10-21(11-9-20)39(33,34)30(14-5-13-28)17-24(31)23(16-19-6-3-2-4-7-19)29-27(32)38-25-18-37-26-22(25)12-15-36-26/h2-4,6-11,22-26,31H,5,12,14-18H2,1H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
InChIKey
YXQKUOSFXVTNQJ-HEXNFIEUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2-cyanoethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

559.19885 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.20613 237.7
[M+Na]+ 582.18807 240.0
[M-H]- 558.19157 245.3
[M+NH4]+ 577.23267 241.5
[M+K]+ 598.16201 238.7
[M+H-H2O]+ 542.19611 224.2
[M+HCOO]- 604.19705 245.0
[M+CH3COO]- 618.21270 255.1
[M+Na-2H]- 580.17352 234.8
[M]+ 559.19830 237.8
[M]- 559.19940 237.8
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