PubChemLite - Thermorubin (C32H24O12)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC3=CC(=C(C(=C31)OC)C(=O)/C=C(/C4=CC=CC=C4O)\O)CC(=O)O)C=C5C=C(OC(=O)C5=C2O)C(=O)OC

InChI

InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-

InChIKey

GGEDVBUCHDZLTH-MOSHPQCFSA-N

Compound name

2-[12-hydroxy-9-[(Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-methoxycarbonyl-1-oxonaphtho[3,2-g]isochromen-8-yl]acetic acid

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]+	601.13408	236.0
[M+Na]+	623.11602	241.6
[M-H]-	599.11952	241.5
[M+NH4]+	618.16062	236.4
[M+K]+	639.08996	243.3
[M+H-H2O]+	583.12406	224.8
[M+HCOO]-	645.12500	244.7
[M+CH3COO]-	659.14065	260.6
[M+Na-2H]-	621.10147	234.4
[M]+	600.12625	246.4
[M]-	600.12735	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.13408

236.0

[M+Na]+

623.11602

241.6

[M-H]-

599.11952

241.5

[M+NH4]+

618.16062

236.4

[M+K]+

639.08996

243.3

[M+H-H2O]+

583.12406

224.8

[M+HCOO]-

645.12500

244.7

[M+CH3COO]-

659.14065

260.6

[M+Na-2H]-

621.10147

234.4

[M]+

600.12625

246.4

[M]-

600.12735

246.4

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

Thermorubin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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