PubChemLite - Tyromycic acid (C30H44O3)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+

InChIKey

AQUHIKXTCOSRFY-KEBDBYFISA-N

Compound name

(E)-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic 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]+	453.33632	213.0
[M+Na]+	475.31826	217.5
[M-H]-	451.32176	215.2
[M+NH4]+	470.36286	233.8
[M+K]+	491.29220	211.1
[M+H-H2O]+	435.32630	207.7
[M+HCOO]-	497.32724	217.6
[M+CH3COO]-	511.34289	236.5
[M+Na-2H]-	473.30371	208.7
[M]+	452.32849	210.3
[M]-	452.32959	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.33632

213.0

[M+Na]+

475.31826

217.5

[M-H]-

451.32176

215.2

[M+NH4]+

470.36286

233.8

[M+K]+

491.29220

211.1

[M+H-H2O]+

435.32630

207.7

[M+HCOO]-

497.32724

217.6

[M+CH3COO]-

511.34289

236.5

[M+Na-2H]-

473.30371

208.7

[M]+

452.32849

210.3

[M]-

452.32959

210.3

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

Tyromycic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe