PubChemLite - 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]+	471.34688	217.8
[M+Na]+	493.32882	223.8
[M+NH4]+	488.37342	223.3
[M+K]+	509.30276	215.4
[M-H]-	469.33232	217.2
[M+Na-2H]-	491.31427	218.5
[M]+	470.33905	218.2
[M]-	470.34015	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

217.8

[M+Na]+

493.32882

223.8

[M+NH4]+

488.37342

223.3

[M+K]+

509.30276

215.4

[M-H]-

469.33232

217.2

[M+Na-2H]-

491.31427

218.5

[M]+

470.33905

218.2

[M]-

470.34015

218.2

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

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