PubChemLite - Bequinostatin a (C28H24O9)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C2C(=C1)CC(C3=C(C4=C(C=C32)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O)O)C(=O)O

InChI

InChI=1S/C28H24O9/c1-2-3-4-5-11-6-12-7-17(30)21-14(19(12)25(33)20(11)28(36)37)10-16-23(26(21)34)27(35)22-15(24(16)32)8-13(29)9-18(22)31/h6,8-10,17,29-31,33-34H,2-5,7H2,1H3,(H,36,37)

InChIKey

RKXRXHADKSOULC-UHFFFAOYSA-N

Compound name

1,6,7,9,11-pentahydroxy-8,13-dioxo-3-pentyl-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]+	505.14931	216.3
[M+Na]+	527.13125	223.3
[M-H]-	503.13475	216.0
[M+NH4]+	522.17585	223.0
[M+K]+	543.10519	219.4
[M+H-H2O]+	487.13929	208.1
[M+HCOO]-	549.14023	220.5
[M+CH3COO]-	563.15588	243.3
[M+Na-2H]-	525.11670	214.6
[M]+	504.14148	219.0
[M]-	504.14258	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14931

216.3

[M+Na]+

527.13125

223.3

[M-H]-

503.13475

216.0

[M+NH4]+

522.17585

223.0

[M+K]+

543.10519

219.4

[M+H-H2O]+

487.13929

208.1

[M+HCOO]-

549.14023

220.5

[M+CH3COO]-

563.15588

243.3

[M+Na-2H]-

525.11670

214.6

[M]+

504.14148

219.0

[M]-

504.14258

219.0

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

Bequinostatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe