CID 480329

Schembl12709349

Structural Information

Molecular Formula
C37H45N3O8S
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=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C37H45N3O8S/c1-37(2,19-9-20-38)26-40(49(43,44)30-16-14-29(15-17-30)46-24-28-12-7-4-8-13-28)23-33(41)32(22-27-10-5-3-6-11-27)39-36(42)48-34-25-47-35-31(34)18-21-45-35/h3-8,10-17,31-35,41H,9,18-19,21-26H2,1-2H3,(H,39,42)/t31-,32-,33+,34-,35+/m0/s1
InChIKey
CHKSQXKROCGRPD-PYWJFMQWSA-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)-(4-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

691.2927 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.29998 270.6
[M+Na]+ 714.28192 270.1
[M-H]- 690.28542 279.2
[M+NH4]+ 709.32652 268.8
[M+K]+ 730.25586 267.9
[M+H-H2O]+ 674.28996 256.3
[M+HCOO]- 736.29090 274.5
[M+CH3COO]- 750.30655 276.6
[M+Na-2H]- 712.26737 267.0
[M]+ 691.29215 270.3
[M]- 691.29325 270.3
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