CID 443683

(-)-8-demethylmaritidine

Structural Information

Molecular Formula
C16H19NO3
SMILES
COC1=C(C=C2CN3CC[C@]4([C@@H]3C[C@@H](C=C4)O)C2=C1)O
InChI
InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1
InChIKey
TZTBAJFJEZRQCV-RLCCDNCMSA-N
Compound name
(1R,10S,12S)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

1
Patents

273.1365 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 162.4
[M+Na]+ 296.12572 170.2
[M-H]- 272.12922 164.9
[M+NH4]+ 291.17032 182.8
[M+K]+ 312.09966 165.2
[M+H-H2O]+ 256.13376 155.5
[M+HCOO]- 318.13470 175.8
[M+CH3COO]- 332.15035 173.1
[M+Na-2H]- 294.11117 166.3
[M]+ 273.13595 160.3
[M]- 273.13705 160.3
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