CID 5279255

(3s,4as,8as)-n-tert-butyl-2-[(2r,3r)-2-hydroxy-3-[(3-methylthiophene-2-carbonyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C30H43N3O3S2
SMILES
CC1=C(SC=C1)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C30H43N3O3S2/c1-20-14-15-37-27(20)29(36)31-24(19-38-23-12-6-5-7-13-23)26(34)18-33-17-22-11-9-8-10-21(22)16-25(33)28(35)32-30(2,3)4/h5-7,12-15,21-22,24-26,34H,8-11,16-19H2,1-4H3,(H,31,36)(H,32,35)/t21-,22+,24-,25-,26+/m0/s1
InChIKey
DOVLHPUSGJQOBQ-ZEZYLZLISA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-methylthiophene-2-carbonyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

557.2746 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.28188 228.2
[M+Na]+ 580.26382 224.9
[M-H]- 556.26732 231.7
[M+NH4]+ 575.30842 232.6
[M+K]+ 596.23776 219.6
[M+H-H2O]+ 540.27186 220.7
[M+HCOO]- 602.27280 226.6
[M+CH3COO]- 616.28845 251.8
[M+Na-2H]- 578.24927 222.9
[M]+ 557.27405 225.2
[M]- 557.27515 225.2
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