PubChemLite - 90851-28-8 (C32H54O13)

Structural Information

Molecular Formula

SMILES

C/C(=C\COC1C(C(C(C(O1)CO)O)O)O)/CCC2C(=C)CCC3C2(CCC(C3(C)COC4C(C(C(C(O4)CO)O)O)O)O)C

InChI

InChI=1S/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3/b16-10+

InChIKey

QIOMMMCQFIBVKA-MHWRWJLKSA-N

Compound name

2-[(E)-5-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)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]+	647.36373	241.2
[M+Na]+	669.34567	239.4
[M+NH4]+	664.39027	239.6
[M+K]+	685.31961	244.0
[M-H]-	645.34917	232.5
[M+Na-2H]-	667.33112	257.6
[M]+	646.35590	237.7
[M]-	646.35700	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.36373

241.2

[M+Na]+

669.34567

239.4

[M+NH4]+

664.39027

239.6

[M+K]+

685.31961

244.0

[M-H]-

645.34917

232.5

[M+Na-2H]-

667.33112

257.6

[M]+

646.35590

237.7

[M]-

646.35700

237.7

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

90851-28-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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