PubChemLite - Chembl4781700 (C19H22O7)

Structural Information

Molecular Formula

SMILES

C/C=C/1\C[C@]2([C@H]3[C@H](O3)[C@@]4([C@]2([C@@H]([C@H]5[C@H]([C@@H]4C(=O)O5)C(=C)C)O)C)O)OC1=O

InChI

InChI=1S/C19H22O7/c1-5-8-6-18(26-15(8)21)13-14(25-13)19(23)10-9(7(2)3)11(24-16(10)22)12(20)17(18,19)4/h5,9-14,20,23H,2,6H2,1,3-4H3/b8-5+/t9-,10+,11+,12+,13+,14-,17-,18+,19-/m0/s1

InChIKey

YDTYMAVGTVLFGQ-ZOGDNYDFSA-N

Compound name

(1S,2R,3S,3'E,5R,6S,7R,8S,9R,12R)-3'-ethylidene-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione

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]+	363.14385	175.5
[M+Na]+	385.12579	187.0
[M-H]-	361.12929	182.2
[M+NH4]+	380.17039	193.1
[M+K]+	401.09973	184.0
[M+H-H2O]+	345.13383	178.0
[M+HCOO]-	407.13477	180.8
[M+CH3COO]-	421.15042	186.2
[M+Na-2H]-	383.11124	177.0
[M]+	362.13602	182.5
[M]-	362.13712	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14385

175.5

[M+Na]+

385.12579

187.0

[M-H]-

361.12929

182.2

[M+NH4]+

380.17039

193.1

[M+K]+

401.09973

184.0

[M+H-H2O]+

345.13383

178.0

[M+HCOO]-

407.13477

180.8

[M+CH3COO]-

421.15042

186.2

[M+Na-2H]-

383.11124

177.0

[M]+

362.13602

182.5

[M]-

362.13712

182.5

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

Chembl4781700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe