CID 514736

Schembl14602655

Structural Information

Molecular Formula
C37H45N3O5
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3CN2C(=O)[C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=C(C(=CC=C5)O)C)O
InChI
InChI=1S/C37H45N3O5/c1-23-11-9-12-24(2)30(23)21-38-36(44)32-20-27-15-7-8-16-28(27)22-40(32)37(45)34(42)31(19-26-13-5-4-6-14-26)39-35(43)29-17-10-18-33(41)25(29)3/h4-6,9-14,17-18,27-28,31-32,34,41-42H,7-8,15-16,19-22H2,1-3H3,(H,38,44)(H,39,43)/t27-,28+,31-,32-,34-/m0/s1
InChIKey
RKMYQVKAOWOBEP-LNXXJDRTSA-N
Compound name
(3S,4aS,8aS)-N-[(2,6-dimethylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-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

1
Patents

611.33594 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.34322 246.7
[M+Na]+ 634.32516 242.3
[M-H]- 610.32866 252.6
[M+NH4]+ 629.36976 244.3
[M+K]+ 650.29910 238.2
[M+H-H2O]+ 594.33320 234.1
[M+HCOO]- 656.33414 251.7
[M+CH3COO]- 670.34979 268.7
[M+Na-2H]- 632.31061 238.2
[M]+ 611.33539 239.4
[M]- 611.33649 239.4
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