Hirundigenin (C21H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@@]45[C@@]3(O[C@H]6[C@@H]4[C@](OC6)(OC5)C)O)O

InChI

InChI=1S/C21H30O5/c1-18-7-5-13(22)9-12(18)3-4-15-14(18)6-8-20-11-25-19(2)17(20)16(10-24-19)26-21(15,20)23/h3,13-17,22-23H,4-11H2,1-2H3/t13-,14-,15+,16+,17+,18-,19+,20-,21+/m0/s1

InChIKey

CJESTWPBFVQPRY-IDSXWBSESA-N

Compound name

(1R,4S,5R,8S,13R,14R,16S,19S,22R)-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-ene-8,14-diol

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]+	363.216596	179.6
[M+Na]+	385.198538	186.3
[M-H]-	361.202044	185.3
[M+NH4]+	380.243143	204.0
[M+K]+	401.172478	183.0
[M+H-H2O]+	345.206580	175.9
[M+HCOO]-	407.207521	182.9
[M+CH3COO]-	421.223171	188.7
[M+Na-2H]-	383.183986	181.1
[M]+	362.20877142	177.7
[M]-	362.20986858	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.216596

179.6

[M+Na]+

385.198538

186.3

[M-H]-

361.202044

185.3

[M+NH4]+

380.243143

204.0

[M+K]+

401.172478

183.0

[M+H-H2O]+

345.206580

175.9

[M+HCOO]-

407.207521

182.9

[M+CH3COO]-

421.223171

188.7

[M+Na-2H]-

383.183986

181.1

[M]+

362.20877142

177.7

[M]-

362.20986858

177.7

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

Hirundigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe