PubChemLite - Dtxsid401006819 (C25H26O10)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](CC[C@H](O1)O[C@@]23C(=O)[C@H]([C@](C[C@@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C)O)O)O

InChI

InChI=1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3/t11-,14-,16-,21-,23-,24-,25+/m1/s1

InChIKey

CKZNKYSWWCSICZ-FYJHTGLRSA-N

Compound name

(2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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]+	487.15988	209.4
[M+Na]+	509.14182	216.9
[M-H]-	485.14532	212.4
[M+NH4]+	504.18642	220.8
[M+K]+	525.11576	215.6
[M+H-H2O]+	469.14986	201.6
[M+HCOO]-	531.15080	211.3
[M+CH3COO]-	545.16645	234.8
[M+Na-2H]-	507.12727	212.3
[M]+	486.15205	209.1
[M]-	486.15315	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.15988

209.4

[M+Na]+

509.14182

216.9

[M-H]-

485.14532

212.4

[M+NH4]+

504.18642

220.8

[M+K]+

525.11576

215.6

[M+H-H2O]+

469.14986

201.6

[M+HCOO]-

531.15080

211.3

[M+CH3COO]-

545.16645

234.8

[M+Na-2H]-

507.12727

212.3

[M]+

486.15205

209.1

[M]-

486.15315

209.1

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

Dtxsid401006819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe