PubChemLite - Monocrotaline (C16H23NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

InChI

InChI=1S/C16H23NO6/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/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

InChIKey

QVCMHGGNRFRMAD-XFGHUUIASA-N

Compound name

(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	326.15981	167.9
[M+Na]+	348.14175	176.4
[M-H]-	324.14525	168.3
[M+NH4]+	343.18635	184.5
[M+K]+	364.11569	176.3
[M+H-H2O]+	308.14979	168.9
[M+HCOO]-	370.15073	178.4
[M+CH3COO]-	384.16638	199.8
[M+Na-2H]-	346.12720	169.0
[M]+	325.15198	167.2
[M]-	325.15308	167.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.15981

167.9

[M+Na]+

348.14175

176.4

[M-H]-

324.14525

168.3

[M+NH4]+

343.18635

184.5

[M+K]+

364.11569

176.3

[M+H-H2O]+

308.14979

168.9

[M+HCOO]-

370.15073

178.4

[M+CH3COO]-

384.16638

199.8

[M+Na-2H]-

346.12720

169.0

[M]+

325.15198

167.2

[M]-

325.15308

167.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Monocrotaline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe