CID 5492806

4030-36-8

Structural Information

Molecular Formula
C18H23NO4
SMILES
CN1CC[C@]23CC(=O)CC[C@]2([C@H]1CC4=C3C(=C(C=C4)O)OC)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(21)16(23-2)15(11)17/h3-4,14,21-22H,5-10H2,1-2H3/t14-,17-,18-/m1/s1
InChIKey
GNBSSNJTGGTICE-ZTFGCOKTSA-N
Compound name
(1R,9R,10S)-4,10-dihydroxy-3-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

0
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 174.6
[M+Na]+ 340.15194 181.6
[M-H]- 316.15544 176.3
[M+NH4]+ 335.19654 193.1
[M+K]+ 356.12588 177.2
[M+H-H2O]+ 300.15998 166.5
[M+HCOO]- 362.16092 183.6
[M+CH3COO]- 376.17657 183.6
[M+Na-2H]- 338.13739 178.9
[M]+ 317.16217 171.0
[M]- 317.16327 171.0
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