PubChemLite - Benastatin b (C30H30O7)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C2C(=C1)CCC3=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/C30H30O7/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/h10-13,31-34H,4-9H2,1-3H3,(H,36,37)

InChIKey

FUKMCLKFEWEFSC-UHFFFAOYSA-N

Compound name

1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-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]+	503.20644	222.9
[M+Na]+	525.18838	236.0
[M+NH4]+	520.23298	229.5
[M+K]+	541.16232	227.4
[M-H]-	501.19188	224.2
[M+Na-2H]-	523.17383	222.7
[M]+	502.19861	225.2
[M]-	502.19971	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20644

222.9

[M+Na]+

525.18838

236.0

[M+NH4]+

520.23298

229.5

[M+K]+

541.16232

227.4

[M-H]-

501.19188

224.2

[M+Na-2H]-

523.17383

222.7

[M]+

502.19861

225.2

[M]-

502.19971

225.2

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

Benastatin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe