PubChemLite - Chembl3814247 (C27H32O5)

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)C5=CC=CC=C5)C)O)O)C

InChI

InChI=1S/C27H32O5/c1-14-11-18-20-19(25(20,4)5)12-16(3)26(22(18)29)13-15(2)23(27(26,31)21(14)28)32-24(30)17-9-7-6-8-10-17/h6-11,13,16,18-21,23,28,31H,12H2,1-5H3/t16-,18+,19-,20+,21-,23+,26+,27+/m1/s1

InChIKey

IPAOSRZLXCPVNC-BGCJASCVSA-N

Compound name

[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-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]+	437.23226	197.2
[M+Na]+	459.21420	206.8
[M-H]-	435.21770	206.1
[M+NH4]+	454.25880	209.8
[M+K]+	475.18814	203.7
[M+H-H2O]+	419.22224	196.1
[M+HCOO]-	481.22318	206.1
[M+CH3COO]-	495.23883	204.9
[M+Na-2H]-	457.19965	196.8
[M]+	436.22443	198.9
[M]-	436.22553	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.23226

197.2

[M+Na]+

459.21420

206.8

[M-H]-

435.21770

206.1

[M+NH4]+

454.25880

209.8

[M+K]+

475.18814

203.7

[M+H-H2O]+

419.22224

196.1

[M+HCOO]-

481.22318

206.1

[M+CH3COO]-

495.23883

204.9

[M+Na-2H]-

457.19965

196.8

[M]+

436.22443

198.9

[M]-

436.22553

198.9

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

Chembl3814247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe