PubChemLite - Kansuiphorin c (C29H34O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C

InChI

InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(34-18(4)30)29(28,33)24(15)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20+,21-,22+,24-,25+,28+,29+/m1/s1

InChIKey

IDDLQFSLFADOOA-IMNYCCSCSA-N

Compound name

[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate

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]+	479.24281	205.5
[M+Na]+	501.22475	214.4
[M-H]-	477.22825	215.0
[M+NH4]+	496.26935	217.0
[M+K]+	517.19869	212.3
[M+H-H2O]+	461.23279	204.4
[M+HCOO]-	523.23373	214.3
[M+CH3COO]-	537.24938	240.5
[M+Na-2H]-	499.21020	204.0
[M]+	478.23498	209.0
[M]-	478.23608	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.24281

205.5

[M+Na]+

501.22475

214.4

[M-H]-

477.22825

215.0

[M+NH4]+

496.26935

217.0

[M+K]+

517.19869

212.3

[M+H-H2O]+

461.23279

204.4

[M+HCOO]-

523.23373

214.3

[M+CH3COO]-

537.24938

240.5

[M+Na-2H]-

499.21020

204.0

[M]+

478.23498

209.0

[M]-

478.23608

209.0

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

Kansuiphorin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe