PubChemLite - Subulin (C28H32O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC4=C(C(=C3)OC)C(=O)C(=CC5=CC(=C(C(=C5)O)O)O)O4)CO)O)O)O

InChI

InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3

InChIKey

VNQWBHCOIDFEBH-UHFFFAOYSA-N

Compound name

6-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one

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]+	625.17628	239.5
[M+Na]+	647.15822	242.7
[M-H]-	623.16172	235.8
[M+NH4]+	642.20282	240.8
[M+K]+	663.13216	243.0
[M+H-H2O]+	607.16626	232.6
[M+HCOO]-	669.16720	242.6
[M+CH3COO]-	683.18285	246.6
[M+Na-2H]-	645.14367	259.5
[M]+	624.16845	245.1
[M]-	624.16955	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.17628

239.5

[M+Na]+

647.15822

242.7

[M-H]-

623.16172

235.8

[M+NH4]+

642.20282

240.8

[M+K]+

663.13216

243.0

[M+H-H2O]+

607.16626

232.6

[M+HCOO]-

669.16720

242.6

[M+CH3COO]-

683.18285

246.6

[M+Na-2H]-

645.14367

259.5

[M]+

624.16845

245.1

[M]-

624.16955

245.1

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

Subulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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