CID 506900

Ro-03-34649

Structural Information

Molecular Formula
C37H55N5O7S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COC4=CN=CC=C4)O
InChI
InChI=1S/C37H55N5O7S/c1-36(2,3)41-34(45)30-20-26-15-10-11-16-27(26)22-42(30)23-31(43)29(19-25-13-8-7-9-14-25)39-35(46)33(37(4,5)50(6,47)48)40-32(44)24-49-28-17-12-18-38-21-28/h7-9,12-14,17-18,21,26-27,29-31,33,43H,10-11,15-16,19-20,22-24H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t26-,27+,29-,30-,31+,33+/m0/s1
InChIKey
QRBIFAKBTSNLCS-ZTFBILFISA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[(2-pyridin-3-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

559
Patents

713.3822 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.38948 251.6
[M+Na]+ 736.37142 242.3
[M-H]- 712.37492 252.7
[M+NH4]+ 731.41602 244.4
[M+K]+ 752.34536 242.6
[M+H-H2O]+ 696.37946 242.3
[M+HCOO]- 758.38040 248.1
[M+CH3COO]- 772.39605 283.9
[M+Na-2H]- 734.35687 252.7
[M]+ 713.38165 249.2
[M]- 713.38275 249.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe