PubChemLite - Volubinol (C22H22O8)

Structural Information

Molecular Formula

SMILES

CC(CO)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)O

InChI

InChI=1S/C22H22O8/c1-10(8-23)16-5-12-15(29-16)4-3-11-20(12)30-19-9-28-17-7-14(24)18(27-2)6-13(17)22(19,26)21(11)25/h3-4,6-7,10,16,19,23-24,26H,5,8-9H2,1-2H3

InChIKey

DPDXNBBSGYDSMO-UHFFFAOYSA-N

Compound name

13,17-dihydroxy-6-(1-hydroxypropan-2-yl)-16-methoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-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]+	415.13875	192.5
[M+Na]+	437.12069	200.2
[M-H]-	413.12419	197.8
[M+NH4]+	432.16529	204.7
[M+K]+	453.09463	200.1
[M+H-H2O]+	397.12873	186.4
[M+HCOO]-	459.12967	199.0
[M+CH3COO]-	473.14532	201.3
[M+Na-2H]-	435.10614	196.0
[M]+	414.13092	197.0
[M]-	414.13202	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13875

192.5

[M+Na]+

437.12069

200.2

[M-H]-

413.12419

197.8

[M+NH4]+

432.16529

204.7

[M+K]+

453.09463

200.1

[M+H-H2O]+

397.12873

186.4

[M+HCOO]-

459.12967

199.0

[M+CH3COO]-

473.14532

201.3

[M+Na-2H]-

435.10614

196.0

[M]+

414.13092

197.0

[M]-

414.13202

197.0

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

Volubinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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