PubChemLite - 1,2-hydro-1-oxy-3,4-hydro-3-(1-methoxy-2-oxy-3,4-dihydroxypentyl)-8,9-dihydroxy-7-(sec-butyl)-anthracene (C24H30O7)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)C1=C(C2=C(C3=C(C[C@H](CC3=O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)C=C2C=C1)O)O

InChI

InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1

InChIKey

XGORHSPGULYMCV-HHYQQTLHSA-N

Compound name

(3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-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]+	431.20644	199.6
[M+Na]+	453.18838	202.4
[M-H]-	429.19188	198.5
[M+NH4]+	448.23298	208.4
[M+K]+	469.16232	200.4
[M+H-H2O]+	413.19642	193.4
[M+HCOO]-	475.19736	205.8
[M+CH3COO]-	489.21301	229.1
[M+Na-2H]-	451.17383	193.6
[M]+	430.19861	200.2
[M]-	430.19971	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20644

199.6

[M+Na]+

453.18838

202.4

[M-H]-

429.19188

198.5

[M+NH4]+

448.23298

208.4

[M+K]+

469.16232

200.4

[M+H-H2O]+

413.19642

193.4

[M+HCOO]-

475.19736

205.8

[M+CH3COO]-

489.21301

229.1

[M+Na-2H]-

451.17383

193.6

[M]+

430.19861

200.2

[M]-

430.19971

200.2

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

1,2-hydro-1-oxy-3,4-hydro-3-(1-methoxy-2-oxy-3,4-dihydroxypentyl)-8,9-dihydroxy-7-(sec-butyl)-anthracene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe