CID 104764

Dehydromonocrotaline

Structural Information

Molecular Formula
C16H21NO6
SMILES
C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3
InChI
InChI=1S/C16H21NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,6,9,11,20-21H,5,7-8H2,1-3H3/t9-,11+,15+,16-/m0/s1
InChIKey
ZONSVLURFASOJK-LLAGZRPASA-N
Compound name
(1R,4R,5R,6R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadeca-10(16),11-diene-3,7-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

130
References

146
Patents

323.1369 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14418 166.3
[M+Na]+ 346.12612 175.9
[M-H]- 322.12962 167.3
[M+NH4]+ 341.17072 183.2
[M+K]+ 362.10006 175.7
[M+H-H2O]+ 306.13416 167.3
[M+HCOO]- 368.13510 178.3
[M+CH3COO]- 382.15075 199.3
[M+Na-2H]- 344.11157 168.3
[M]+ 323.13635 167.1
[M]- 323.13745 167.1
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