PubChemLite - Cudsmmvjcrgfrr-rwbxrwpusa-n (C20H32O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H]([C@@H]1C[C@H]([C@@H]([C@H]1/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O)O

InChI

InChI=1S/C20H32O5/c1-2-17(21)16-14-18(22)20(25)15(16)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h4-7,10,12,15-18,20-22,25H,2-3,8-9,11,13-14H2,1H3,(H,23,24)/b6-4-,7-5-,12-10-/t15-,16+,17-,18+,20+/m0/s1

InChIKey

CUDSMMVJCRGFRR-RWBXRWPUSA-N

Compound name

(5Z,8Z,11Z)-12-[(1S,2R,3R,5R)-2,3-dihydroxy-5-[(1S)-1-hydroxypropyl]cyclopentyl]dodeca-5,8,11-trienoic 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]+	353.23226	190.8
[M+Na]+	375.21420	192.7
[M-H]-	351.21770	187.1
[M+NH4]+	370.25880	202.9
[M+K]+	391.18814	186.7
[M+H-H2O]+	335.22224	185.1
[M+HCOO]-	397.22318	203.1
[M+CH3COO]-	411.23883	205.8
[M+Na-2H]-	373.19965	183.0
[M]+	352.22443	188.9
[M]-	352.22553	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

190.8

[M+Na]+

375.21420

192.7

[M-H]-

351.21770

187.1

[M+NH4]+

370.25880

202.9

[M+K]+

391.18814

186.7

[M+H-H2O]+

335.22224

185.1

[M+HCOO]-

397.22318

203.1

[M+CH3COO]-

411.23883

205.8

[M+Na-2H]-

373.19965

183.0

[M]+

352.22443

188.9

[M]-

352.22553

188.9

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

Cudsmmvjcrgfrr-rwbxrwpusa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe