PubChemLite - Dtxsid901317772 (C27H32O14)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3OC5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C27H32O14/c1-8-2-10-16(26-24(37)22(35)19(32)14(6-28)39-26)11-4-9(30)5-13(18(11)21(34)17(10)12(31)3-8)40-27-25(38)23(36)20(33)15(7-29)41-27/h2-5,14-16,19-20,22-33,35-38H,6-7H2,1H3

InChIKey

VICGNLNFFZAFLT-UHFFFAOYSA-N

Compound name

1,6-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-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]+	581.18648	227.5
[M+Na]+	603.16842	231.4
[M-H]-	579.17192	221.9
[M+NH4]+	598.21302	228.5
[M+K]+	619.14236	227.8
[M+H-H2O]+	563.17646	219.5
[M+HCOO]-	625.17740	230.7
[M+CH3COO]-	639.19305	235.0
[M+Na-2H]-	601.15387	250.5
[M]+	580.17865	234.7
[M]-	580.17975	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.18648

227.5

[M+Na]+

603.16842

231.4

[M-H]-

579.17192

221.9

[M+NH4]+

598.21302

228.5

[M+K]+

619.14236

227.8

[M+H-H2O]+

563.17646

219.5

[M+HCOO]-

625.17740

230.7

[M+CH3COO]-

639.19305

235.0

[M+Na-2H]-

601.15387

250.5

[M]+

580.17865

234.7

[M]-

580.17975

234.7

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

Dtxsid901317772

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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