5,12-naphthacenedione, 7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-8-[(1s)-1-hydroxyethyl]-1-methoxy-, (8s,10s)- (C21H20O8)

Structural Information

Molecular Formula

SMILES

CC([C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O)O)O

InChI

InChI=1S/C21H20O8/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27/h3-5,8,11,22-23,25-26,28H,6-7H2,1-2H3/t8?,11-,21-/m0/s1

InChIKey

OWCHPBVMSHIYCQ-VNMREYGJSA-N

Compound name

(7S,9S)-6,7,9,11-tetrahydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

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]+	401.123076	188.5
[M+Na]+	423.105018	196.9
[M-H]-	399.108524	188.7
[M+NH4]+	418.149623	201.5
[M+K]+	439.078958	193.5
[M+H-H2O]+	383.113060	182.4
[M+HCOO]-	445.114001	196.1
[M+CH3COO]-	459.129651	219.7
[M+Na-2H]-	421.090466	190.0
[M]+	400.11525142	189.4
[M]-	400.11634858	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.123076

188.5

[M+Na]+

423.105018

196.9

[M-H]-

399.108524

188.7

[M+NH4]+

418.149623

201.5

[M+K]+

439.078958

193.5

[M+H-H2O]+

383.113060

182.4

[M+HCOO]-

445.114001

196.1

[M+CH3COO]-

459.129651

219.7

[M+Na-2H]-

421.090466

190.0

[M]+

400.11525142

189.4

[M]-

400.11634858

189.4

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

5,12-naphthacenedione, 7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-8-[(1s)-1-hydroxyethyl]-1-methoxy-, (8s,10s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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