Mls000863628 (C30H46O4)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C=O)C)C)C(=O)O

InChI

InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)

InChIKey

SLWJVQQNDGLXTK-UHFFFAOYSA-N

Compound name

15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid

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]+	471.34688	216.0
[M+Na]+	493.32882	221.4
[M-H]-	469.33232	217.4
[M+NH4]+	488.37342	239.7
[M+K]+	509.30276	213.5
[M+H-H2O]+	453.33686	212.4
[M+HCOO]-	515.33780	215.9
[M+CH3COO]-	529.35345	237.8
[M+Na-2H]-	491.31427	210.4
[M]+	470.33905	210.4
[M]-	470.34015	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

216.0

[M+Na]+

493.32882

221.4

[M-H]-

469.33232

217.4

[M+NH4]+

488.37342

239.7

[M+K]+

509.30276

213.5

[M+H-H2O]+

453.33686

212.4

[M+HCOO]-

515.33780

215.9

[M+CH3COO]-

529.35345

237.8

[M+Na-2H]-

491.31427

210.4

[M]+

470.33905

210.4

[M]-

470.34015

210.4

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

Mls000863628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe