PubChemLite - 114991-25-2 (C18H26O8)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C)C)O

InChI

InChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13-,14+,16-,18+/m0/s1

InChIKey

OCSNDZGMSQTRGL-RUKPJNHUSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic 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]+	371.17006	184.7
[M+Na]+	393.15200	189.0
[M-H]-	369.15550	185.6
[M+NH4]+	388.19660	192.5
[M+K]+	409.12594	188.7
[M+H-H2O]+	353.16004	178.2
[M+HCOO]-	415.16098	193.4
[M+CH3COO]-	429.17663	213.0
[M+Na-2H]-	391.13745	178.7
[M]+	370.16223	184.5
[M]-	370.16333	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.17006

184.7

[M+Na]+

393.15200

189.0

[M-H]-

369.15550

185.6

[M+NH4]+

388.19660

192.5

[M+K]+

409.12594

188.7

[M+H-H2O]+

353.16004

178.2

[M+HCOO]-

415.16098

193.4

[M+CH3COO]-

429.17663

213.0

[M+Na-2H]-

391.13745

178.7

[M]+

370.16223

184.5

[M]-

370.16333

184.5

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

114991-25-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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