CID 475984

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

Structural Information

Molecular Formula
C31H44N4O3S
SMILES
CC1=C(C=CN=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/C31H44N4O3S/c1-21-17-32-15-14-25(21)29(37)33-26(20-39-24-12-6-5-7-13-24)28(36)19-35-18-23-11-9-8-10-22(23)16-27(35)30(38)34-31(2,3)4/h5-7,12-15,17,22-23,26-28,36H,8-11,16,18-20H2,1-4H3,(H,33,37)(H,34,38)/t22-,23+,26+,27-,28-/m0/s1
InChIKey
MYTGWMDODMZIJI-HYJUHLFASA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(3-methylpyridine-4-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

0
Patents

552.3134 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.32068 230.0
[M+Na]+ 575.30262 226.1
[M-H]- 551.30612 232.4
[M+NH4]+ 570.34722 230.7
[M+K]+ 591.27656 221.1
[M+H-H2O]+ 535.31066 219.4
[M+HCOO]- 597.31160 230.8
[M+CH3COO]- 611.32725 254.5
[M+Na-2H]- 573.28807 226.3
[M]+ 552.31285 225.2
[M]- 552.31395 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

No patent data available for this compound.