PubChemLite - L-770,715 (C21H32O6)

Structural Information

Molecular Formula

SMILES

CC[C@@H](/C(=C/C(=C)C[C@H](C)/C=C(/C[C@@]1(C(=C(C(=O)O1)C)O)CO)\OC)/C)O

InChI

InChI=1S/C21H32O6/c1-7-18(23)15(4)9-13(2)8-14(3)10-17(26-6)11-21(12-22)19(24)16(5)20(25)27-21/h9-10,14,18,22-24H,2,7-8,11-12H2,1,3-6H3/b15-9+,17-10-/t14-,18-,21-/m0/s1

InChIKey

VBHZXKKNDUVCKA-ACTINAFASA-N

Compound name

(5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one

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]+	381.22716	193.5
[M+Na]+	403.20910	196.6
[M-H]-	379.21260	192.7
[M+NH4]+	398.25370	205.8
[M+K]+	419.18304	194.5
[M+H-H2O]+	363.21714	189.5
[M+HCOO]-	425.21808	204.9
[M+CH3COO]-	439.23373	216.0
[M+Na-2H]-	401.19455	186.1
[M]+	380.21933	196.1
[M]-	380.22043	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.22716

193.5

[M+Na]+

403.20910

196.6

[M-H]-

379.21260

192.7

[M+NH4]+

398.25370

205.8

[M+K]+

419.18304

194.5

[M+H-H2O]+

363.21714

189.5

[M+HCOO]-

425.21808

204.9

[M+CH3COO]-

439.23373

216.0

[M+Na-2H]-

401.19455

186.1

[M]+

380.21933

196.1

[M]-

380.22043

196.1

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

L-770,715

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe