Chembl3542255 (C30H46O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)[C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO

InChI

InChI=1S/C30H46O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8,12,19-21,23,31,33H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,23+,25+,26+,27-,28+,29-,30+/m1/s1

InChIKey

YNZMZHGCGXZEOB-GWVYUVGISA-N

Compound name

(1S,2S,4S,5R,8R,9R,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-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]+	471.346876	209.6
[M+Na]+	493.328818	216.4
[M-H]-	469.332324	213.4
[M+NH4]+	488.373423	233.7
[M+K]+	509.302758	210.5
[M+H-H2O]+	453.336860	198.9
[M+HCOO]-	515.337801	207.6
[M+CH3COO]-	529.353451	215.3
[M+Na-2H]-	491.314266	210.6
[M]+	470.33905142	204.7
[M]-	470.34014858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.346876

209.6

[M+Na]+

493.328818

216.4

[M-H]-

469.332324

213.4

[M+NH4]+

488.373423

233.7

[M+K]+

509.302758

210.5

[M+H-H2O]+

453.336860

198.9

[M+HCOO]-

515.337801

207.6

[M+CH3COO]-

529.353451

215.3

[M+Na-2H]-

491.314266

210.6

[M]+

470.33905142

204.7

[M]-

470.34014858

204.7

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

Chembl3542255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe