CID 449169

Lfa703

Structural Information

Molecular Formula
C37H49NO6
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H]3C[C@H](CC(=O)N3CC4=CC5=C(C=C4)C(=C(C=C5)OC)CO)O)C
InChI
InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1
InChIKey
WPVRNXUYVXQXPY-YFAYRSKXSA-N
Compound name
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl]-6-oxopiperidin-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

13
Patents

603.356 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.36328 253.7
[M+Na]+ 626.34522 253.7
[M-H]- 602.34872 258.1
[M+NH4]+ 621.38982 254.7
[M+K]+ 642.31916 248.7
[M+H-H2O]+ 586.35326 241.3
[M+HCOO]- 648.35420 255.9
[M+CH3COO]- 662.36985 266.7
[M+Na-2H]- 624.33067 243.0
[M]+ 603.35545 252.7
[M]- 603.35655 252.7
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