21,22-bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

CC1=CCC(C(C1CCC2C(=C)CCC(C2(C)CCC(=O)O)C(=C)C)(C)CCC(=O)O)C(=C)C

InChI

InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)

InChIKey

SYTWWAZKYVYTTQ-UHFFFAOYSA-N

Compound name

3-[2-[2-[6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]ethyl]-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl]propanoic 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]+	471.346876	211.9
[M+Na]+	493.328818	213.3
[M-H]-	469.332324	213.4
[M+NH4]+	488.373423	222.8
[M+K]+	509.302758	208.4
[M+H-H2O]+	453.336860	207.3
[M+HCOO]-	515.337801	218.3
[M+CH3COO]-	529.353451	241.2
[M+Na-2H]-	491.314266	201.4
[M]+	470.33905142	209.1
[M]-	470.34014858	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.346876

211.9

[M+Na]+

493.328818

213.3

[M-H]-

469.332324

213.4

[M+NH4]+

488.373423

222.8

[M+K]+

509.302758

208.4

[M+H-H2O]+

453.336860

207.3

[M+HCOO]-

515.337801

218.3

[M+CH3COO]-

529.353451

241.2

[M+Na-2H]-

491.314266

201.4

[M]+

470.33905142

209.1

[M]-

470.34014858

209.1

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

21,22-bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe