PubChemLite - Bartoloside h (C38H66Cl2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(CCCCCC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CCCCCC(CCCCCC)Cl)O)Cl

InChI

InChI=1S/C38H66Cl2O6/c1-3-5-7-9-10-11-16-22-31(40)23-17-12-14-20-29-26-33(41)32(25-19-13-18-24-30(39)21-15-8-6-4-2)35(27-29)46-38-37(44)36(43)34(42)28-45-38/h26-27,30-31,34,36-38,41-44H,3-25,28H2,1-2H3/t30?,31?,34-,36+,37-,38+/m1/s1

InChIKey

SNZCABRUTZVTFC-KJIMCQFPSA-N

Compound name

(2S,3R,4S,5R)-2-[2-(6-chlorododecyl)-5-(6-chloropentadecyl)-3-hydroxyphenoxy]oxane-3,4,5-triol

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]+	689.43093	273.5
[M+Na]+	711.41287	270.3
[M-H]-	687.41637	271.0
[M+NH4]+	706.45747	270.9
[M+K]+	727.38681	262.5
[M+H-H2O]+	671.42091	265.4
[M+HCOO]-	733.42185	268.7
[M+CH3COO]-	747.43750	271.2
[M+Na-2H]-	709.39832	259.3
[M]+	688.42310	283.5
[M]-	688.42420	283.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.43093

273.5

[M+Na]+

711.41287

270.3

[M-H]-

687.41637

271.0

[M+NH4]+

706.45747

270.9

[M+K]+

727.38681

262.5

[M+H-H2O]+

671.42091

265.4

[M+HCOO]-

733.42185

268.7

[M+CH3COO]-

747.43750

271.2

[M+Na-2H]-

709.39832

259.3

[M]+

688.42310

283.5

[M]-

688.42420

283.5

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

Bartoloside h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe