PubChemLite - 85280-90-6 (C21H34O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@](C)(/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,21+/m1/s1

InChIKey

CTXLUMAOXBULOZ-QEQARHSSSA-N

Compound name

(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-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]+	367.24791	193.5
[M+Na]+	389.22985	196.0
[M-H]-	365.23335	191.2
[M+NH4]+	384.27445	205.9
[M+K]+	405.20379	190.6
[M+H-H2O]+	349.23789	188.2
[M+HCOO]-	411.23883	206.5
[M+CH3COO]-	425.25448	211.1
[M+Na-2H]-	387.21530	188.3
[M]+	366.24008	194.2
[M]-	366.24118	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.24791

193.5

[M+Na]+

389.22985

196.0

[M-H]-

365.23335

191.2

[M+NH4]+

384.27445

205.9

[M+K]+

405.20379

190.6

[M+H-H2O]+

349.23789

188.2

[M+HCOO]-

411.23883

206.5

[M+CH3COO]-

425.25448

211.1

[M+Na-2H]-

387.21530

188.3

[M]+

366.24008

194.2

[M]-

366.24118

194.2

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

85280-90-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe