Vamonolide (C28H40O6)

Structural Information

Molecular Formula

SMILES

CC1CC(OC(=O)C1C)C(C)C2CCC3(C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O

InChI

InChI=1S/C28H40O6/c1-14-13-19(33-24(30)15(14)2)16(3)17-9-12-27(31)21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,14-19,21-23,31-32H,8-13H2,1-5H3

InChIKey

LTYSVVJJHYDSMR-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dimethyl-6-oxooxan-2-yl)ethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-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]+	473.289776	208.3
[M+Na]+	495.271718	215.3
[M-H]-	471.275224	214.7
[M+NH4]+	490.316323	220.9
[M+K]+	511.245658	214.1
[M+H-H2O]+	455.279760	203.8
[M+HCOO]-	517.280701	205.4
[M+CH3COO]-	531.296351	214.4
[M+Na-2H]-	493.257166	207.1
[M]+	472.28195142	209.0
[M]-	472.28304858	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.289776

208.3

[M+Na]+

495.271718

215.3

[M-H]-

471.275224

214.7

[M+NH4]+

490.316323

220.9

[M+K]+

511.245658

214.1

[M+H-H2O]+

455.279760

203.8

[M+HCOO]-

517.280701

205.4

[M+CH3COO]-

531.296351

214.4

[M+Na-2H]-

493.257166

207.1

[M]+

472.28195142

209.0

[M]-

472.28304858

209.0

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

Vamonolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe