PubChemLite - Tomentosanol e (C30H36O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=C(C=C3O)O)O)CC=C(C)C)O)/C)C

InChI

InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)10-12-20-28(35)21(11-9-17(3)4)30-27(29(20)36)24(34)15-25(37-30)26-22(32)13-19(31)14-23(26)33/h7,9-10,13-14,25,31-33,35-36H,6,8,11-12,15H2,1-5H3/b18-10+/t25-/m0/s1

InChIKey

YRULPRHKGJUFLO-SMVBDFJKSA-N

Compound name

(2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(2,4,6-trihydroxyphenyl)-2,3-dihydrochromen-4-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]+	509.25338	226.9
[M+Na]+	531.23532	230.8
[M-H]-	507.23882	228.0
[M+NH4]+	526.27992	230.3
[M+K]+	547.20926	226.0
[M+H-H2O]+	491.24336	219.1
[M+HCOO]-	553.24430	232.7
[M+CH3COO]-	567.25995	242.7
[M+Na-2H]-	529.22077	217.5
[M]+	508.24555	227.9
[M]-	508.24665	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.25338

226.9

[M+Na]+

531.23532

230.8

[M-H]-

507.23882

228.0

[M+NH4]+

526.27992

230.3

[M+K]+

547.20926

226.0

[M+H-H2O]+

491.24336

219.1

[M+HCOO]-

553.24430

232.7

[M+CH3COO]-

567.25995

242.7

[M+Na-2H]-

529.22077

217.5

[M]+

508.24555

227.9

[M]-

508.24665

227.9

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

Tomentosanol e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe