PubChemLite - Valechlorin (C22H31ClO8)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)OC1C=C2C(C1(CCl)O)C(OC=C2COC(=O)C)OC(=O)CC(C)C

InChI

InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3

InChIKey

HHVCVAIASNFMBE-UHFFFAOYSA-N

Compound name

[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate

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]+	459.17803	203.2
[M+Na]+	481.15997	208.0
[M-H]-	457.16347	206.3
[M+NH4]+	476.20457	215.7
[M+K]+	497.13391	207.4
[M+H-H2O]+	441.16801	199.9
[M+HCOO]-	503.16895	211.5
[M+CH3COO]-	517.18460	230.8
[M+Na-2H]-	479.14542	198.3
[M]+	458.17020	213.7
[M]-	458.17130	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17803

203.2

[M+Na]+

481.15997

208.0

[M-H]-

457.16347

206.3

[M+NH4]+

476.20457

215.7

[M+K]+

497.13391

207.4

[M+H-H2O]+

441.16801

199.9

[M+HCOO]-

503.16895

211.5

[M+CH3COO]-

517.18460

230.8

[M+Na-2H]-

479.14542

198.3

[M]+

458.17020

213.7

[M]-

458.17130

213.7

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

Valechlorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe