Anhydrohirundigenin (C21H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CCC3=C4[C@@]5(CC[C@H]23)CO[C@@]6([C@H]5[C@H](O4)CO6)C)O

InChI

InChI=1S/C21H28O4/c1-19-7-5-13(22)9-12(19)3-4-14-15(19)6-8-21-11-24-20(2)17(21)16(10-23-20)25-18(14)21/h3,13,15-17,22H,4-11H2,1-2H3/t13-,15-,16+,17+,19-,20+,21-/m0/s1

InChIKey

VSXJBZJIZDSPFF-JGQRDLFRSA-N

Compound name

(1R,4R,5R,8S,16S,19S,22R)-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosa-10,13-dien-8-ol

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]+	345.206036	176.0
[M+Na]+	367.187978	182.9
[M-H]-	343.191484	183.2
[M+NH4]+	362.232583	200.0
[M+K]+	383.161918	179.7
[M+H-H2O]+	327.196020	171.9
[M+HCOO]-	389.196961	182.2
[M+CH3COO]-	403.212611	186.0
[M+Na-2H]-	365.173426	176.8
[M]+	344.19821142	174.8
[M]-	344.19930858	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.206036

176.0

[M+Na]+

367.187978

182.9

[M-H]-

343.191484

183.2

[M+NH4]+

362.232583

200.0

[M+K]+

383.161918

179.7

[M+H-H2O]+

327.196020

171.9

[M+HCOO]-

389.196961

182.2

[M+CH3COO]-

403.212611

186.0

[M+Na-2H]-

365.173426

176.8

[M]+

344.19821142

174.8

[M]-

344.19930858

174.8

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

Anhydrohirundigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe