PubChemLite - 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6e,10z,14e)-3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (C38H64O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C)(CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/COC3C(C(C(C(O3)CO)O)O)O)C=C)CO)O)O)O

InChI

InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3/b20-11-,21-15+,22-14+

InChIKey

OEOWMDSFDQHCFJ-IDGBGVIZSA-N

Compound name

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-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]+	777.42671	262.5
[M+Na]+	799.40865	262.6
[M+NH4]+	794.45325	262.3
[M+K]+	815.38259	265.5
[M-H]-	775.41215	255.6
[M+Na-2H]-	797.39410	281.9
[M]+	776.41888	260.6
[M]-	776.41998	260.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.42671

262.5

[M+Na]+

799.40865

262.6

[M+NH4]+

794.45325

262.3

[M+K]+

815.38259

265.5

[M-H]-

775.41215

255.6

[M+Na-2H]-

797.39410

281.9

[M]+

776.41888

260.6

[M]-

776.41998

260.6

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

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6e,10z,14e)-3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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