PubChemLite - Swertiamarin (C16H22O10)

Structural Information

Molecular Formula

SMILES

C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1

InChIKey

HEYZWPRKKUGDCR-QBXMEVCASA-N

Compound name

(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

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]+	375.12858	182.7
[M+Na]+	397.11052	187.3
[M-H]-	373.11402	185.1
[M+NH4]+	392.15512	190.3
[M+K]+	413.08446	188.5
[M+H-H2O]+	357.11856	176.6
[M+HCOO]-	419.11950	187.4
[M+CH3COO]-	433.13515	209.4
[M+Na-2H]-	395.09597	184.5
[M]+	374.12075	181.4
[M]-	374.12185	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.12858

182.7

[M+Na]+

397.11052

187.3

[M-H]-

373.11402

185.1

[M+NH4]+

392.15512

190.3

[M+K]+

413.08446

188.5

[M+H-H2O]+

357.11856

176.6

[M+HCOO]-

419.11950

187.4

[M+CH3COO]-

433.13515

209.4

[M+Na-2H]-

395.09597

184.5

[M]+

374.12075

181.4

[M]-

374.12185

181.4

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

Swertiamarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe