PubChemLite - Bayu9773 (C27H36O5S)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t24-,25+/m0/s1

InChIKey

PKJINWOACFYDQN-RBVMPENBSA-N

Compound name

4-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic 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]+	473.23561	219.6
[M+Na]+	495.21755	224.2
[M+NH4]+	490.26215	220.8
[M+K]+	511.19149	216.7
[M-H]-	471.22105	215.7
[M+Na-2H]-	493.20300	217.0
[M]+	472.22778	218.8
[M]-	472.22888	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.23561

219.6

[M+Na]+

495.21755

224.2

[M+NH4]+

490.26215

220.8

[M+K]+

511.19149

216.7

[M-H]-

471.22105

215.7

[M+Na-2H]-

493.20300

217.0

[M]+

472.22778

218.8

[M]-

472.22888

218.8

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

Bayu9773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe