PubChemLite - Verbenalin (C17H24O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

InChIKey

HLXRWTJXGMHOFN-XJSNKYLASA-N

Compound name

methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

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]+	389.14421	184.0
[M+Na]+	411.12615	188.6
[M-H]-	387.12965	187.3
[M+NH4]+	406.17075	193.1
[M+K]+	427.10009	189.5
[M+H-H2O]+	371.13419	179.0
[M+HCOO]-	433.13513	192.0
[M+CH3COO]-	447.15078	214.8
[M+Na-2H]-	409.11160	180.7
[M]+	388.13638	185.2
[M]-	388.13748	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.14421

184.0

[M+Na]+

411.12615

188.6

[M-H]-

387.12965

187.3

[M+NH4]+

406.17075

193.1

[M+K]+

427.10009

189.5

[M+H-H2O]+

371.13419

179.0

[M+HCOO]-

433.13513

192.0

[M+CH3COO]-

447.15078

214.8

[M+Na-2H]-

409.11160

180.7

[M]+

388.13638

185.2

[M]-

388.13748

185.2

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

Verbenalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe