CID 480321

{(1s,2r)-3-[(3-methoxybenzenesulfonyl)-(4-cyano-2,2-dimethyl-butyl)-amino]-1-benzyl-2-hydroxy- propyl}-carbamic acid (3s,2as,6ar) hexahydro-furo[2,3-b]furan-3-yl ester

Structural Information

Molecular Formula
C28H39N3O8S2
SMILES
CC(C)(CCC#N)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCCS(=O)(=O)C)O)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C28H39N3O8S2/c1-28(2,15-8-16-29)21-31(41(36,37)24-13-11-23(38-3)12-14-24)20-26(32)25(19-22-9-6-5-7-10-22)30-27(33)39-17-18-40(4,34)35/h5-7,9-14,25-26,32H,8,15,17-21H2,1-4H3,(H,30,33)/t25-,26+/m0/s1
InChIKey
CJTLBIUMSQFCMQ-IZZNHLLZSA-N
Compound name
2-methylsulfonylethyl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.21783 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.22511 256.4
[M+Na]+ 632.20705 256.2
[M-H]- 608.21055 258.9
[M+NH4]+ 627.25165 256.7
[M+K]+ 648.18099 254.5
[M+H-H2O]+ 592.21509 240.6
[M+HCOO]- 654.21603 258.4
[M+CH3COO]- 668.23168 262.2
[M+Na-2H]- 630.19250 255.9
[M]+ 609.21728 258.3
[M]- 609.21838 258.3
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

No patent data available for this compound.