PubChemLite - Benastatin a (C30H28O7)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(C5=C(C4=O)C(=CC(=C5)O)O)(C)C)O)O)C(=O)O

InChI

InChI=1S/C30H28O7/c1-4-5-6-7-14-10-15-8-9-17-18(22(15)27(34)23(14)29(36)37)13-20-25(26(17)33)28(35)24-19(30(20,2)3)11-16(31)12-21(24)32/h8-13,31-34H,4-7H2,1-3H3,(H,36,37)

InChIKey

LKGKHTANQJZVPR-UHFFFAOYSA-N

Compound name

1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentylbenzo[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]+	501.19078	223.0
[M+Na]+	523.17272	237.9
[M+NH4]+	518.21732	229.7
[M+K]+	539.14666	228.7
[M-H]-	499.17622	224.8
[M+Na-2H]-	521.15817	224.3
[M]+	500.18295	225.9
[M]-	500.18405	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19078

223.0

[M+Na]+

523.17272

237.9

[M+NH4]+

518.21732

229.7

[M+K]+

539.14666

228.7

[M-H]-

499.17622

224.8

[M+Na-2H]-

521.15817

224.3

[M]+

500.18295

225.9

[M]-

500.18405

225.9

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

Benastatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe