CID 5279251

(3ar,5s,7as)-n-tert-butyl-6-[(2r,3r)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,3a,4,5,7,7a-hexahydro-2h-thieno[2,3-c]pyridine-5-carboxamide

Structural Information

Molecular Formula
C30H41N3O4S2
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@@H]4[C@@H](CCS4)C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C30H41N3O4S2/c1-19-22(11-8-12-25(19)34)28(36)31-23(18-39-21-9-6-5-7-10-21)26(35)16-33-17-27-20(13-14-38-27)15-24(33)29(37)32-30(2,3)4/h5-12,20,23-24,26-27,34-35H,13-18H2,1-4H3,(H,31,36)(H,32,37)/t20-,23-,24-,26+,27+/m0/s1
InChIKey
NYLAXXJOJCAOPQ-ZCFUWVSLSA-N
Compound name
(3aR,5S,7aS)-N-tert-butyl-6-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,3a,4,5,7,7a-hexahydro-2H-thieno[2,3-c]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.25385 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.26113 229.7
[M+Na]+ 594.24307 227.2
[M-H]- 570.24657 232.6
[M+NH4]+ 589.28767 233.0
[M+K]+ 610.21701 222.0
[M+H-H2O]+ 554.25111 222.7
[M+HCOO]- 616.25205 228.2
[M+CH3COO]- 630.26770 252.9
[M+Na-2H]- 592.22852 225.1
[M]+ 571.25330 228.1
[M]- 571.25440 228.1
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

No patent data available for this compound.