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]+	381.227156	193.5
[M+Na]+	403.209098	196.6
[M-H]-	379.212604	192.7
[M+NH4]+	398.253703	205.8
[M+K]+	419.183038	194.5
[M+H-H2O]+	363.217140	189.5
[M+HCOO]-	425.218081	204.9
[M+CH3COO]-	439.233731	216.0
[M+Na-2H]-	401.194546	186.1
[M]+	380.21933142	196.1
[M]-	380.22042858	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.227156

193.5

[M+Na]+

403.209098

196.6

[M-H]-

379.212604

192.7

[M+NH4]+

398.253703

205.8

[M+K]+

419.183038

194.5

[M+H-H2O]+

363.217140

189.5

[M+HCOO]-

425.218081

204.9

[M+CH3COO]-

439.233731

216.0

[M+Na-2H]-

401.194546

186.1

[M]+

380.21933142

196.1

[M]-

380.22042858

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