CID 5492895

6199-38-8

Structural Information

Molecular Formula
C18H23NO4
SMILES
CN1CC[C@]23CC(=O)CC[C@]2([C@H]1CC4=C3C(=C(C=C4)OC)O)O
InChI
InChI=1S/C18H23NO4/c1-19-8-7-17-10-12(20)5-6-18(17,22)14(19)9-11-3-4-13(23-2)16(21)15(11)17/h3-4,14,21-22H,5-10H2,1-2H3/t14-,17-,18-/m1/s1
InChIKey
MCSOAHVAIJXNDN-ZTFGCOKTSA-N
Compound name
(1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

317.16272 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17000 175.2
[M+Na]+ 340.15194 186.6
[M+NH4]+ 335.19654 186.1
[M+K]+ 356.12588 176.4
[M-H]- 316.15544 177.0
[M+Na-2H]- 338.13739 179.3
[M]+ 317.16217 177.5
[M]- 317.16327 177.5
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