PubChemLite - 157110-24-2 (C27H22O10)

Structural Information

Molecular Formula

SMILES

CC(CC1=C(C(=C2C(=C1)CC(C3=C2C(=C4C(=C3OC)C(=O)C5=C(C4=O)C=CC=C5O)O)O)O)C(=O)O)O

InChI

InChI=1S/C27H22O10/c1-9(28)6-10-7-11-8-14(30)18-19(15(11)23(32)16(10)27(35)36)25(34)20-21(26(18)37-2)24(33)17-12(22(20)31)4-3-5-13(17)29/h3-5,7,9,14,28-30,32,34H,6,8H2,1-2H3,(H,35,36)

InChIKey

XBWMJMIOZSMYBR-UHFFFAOYSA-N

Compound name

1,6,9,14-tetrahydroxy-3-(2-hydroxypropyl)-7-methoxy-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic 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]+	507.12858	215.8
[M+Na]+	529.11052	227.3
[M+NH4]+	524.15512	219.0
[M+K]+	545.08446	224.2
[M-H]-	505.11402	215.1
[M+Na-2H]-	527.09597	212.6
[M]+	506.12075	216.9
[M]-	506.12185	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.12858

215.8

[M+Na]+

529.11052

227.3

[M+NH4]+

524.15512

219.0

[M+K]+

545.08446

224.2

[M-H]-

505.11402

215.1

[M+Na-2H]-

527.09597

212.6

[M]+

506.12075

216.9

[M]-

506.12185

216.9

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

157110-24-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe