PubChemLite - 5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol (C27H48O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)O)O)O)O)O

InChI

InChI=1S/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3

InChIKey

YJISHJVIRFPGGN-UHFFFAOYSA-N

Compound name

5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol

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]+	693.28114	246.8
[M+Na]+	715.26308	245.5
[M+NH4]+	710.30768	245.6
[M+K]+	731.23702	252.3
[M-H]-	691.26658	238.6
[M+Na-2H]-	713.24853	266.7
[M]+	692.27331	243.8
[M]-	692.27441	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.28114

246.8

[M+Na]+

715.26308

245.5

[M+NH4]+

710.30768

245.6

[M+K]+

731.23702

252.3

[M-H]-

691.26658

238.6

[M+Na-2H]-

713.24853

266.7

[M]+

692.27331

243.8

[M]-

692.27441

243.8

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

5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe