PubChemLite - 2,10-dihydroxy-dibenzo[a,j]perylene-8,16-dione (C28H14O4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C4=C(C=C(C=C4)O)C(=O)C5=CC=CC(=C53)C6=C2C(=C1)C(=O)C7=C6C=CC(=C7)O

InChI

InChI=1S/C28H14O4/c29-13-8-10-16-21(11-13)27(31)19-5-1-3-17-23-15-9-7-14(30)12-22(15)28(32)20-6-2-4-18(26(20)23)24(16)25(17)19/h1-12,29-30H

InChIKey

CGRSFQZBJXWSJK-UHFFFAOYSA-N

Compound name

6,19-dihydroxyheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaene-9,22-dione

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]+	415.09648	197.2
[M+Na]+	437.07842	210.0
[M-H]-	413.08192	204.0
[M+NH4]+	432.12302	211.9
[M+K]+	453.05236	202.5
[M+H-H2O]+	397.08646	185.0
[M+HCOO]-	459.08740	211.9
[M+CH3COO]-	473.10305	207.0
[M+Na-2H]-	435.06387	207.2
[M]+	414.08865	204.5
[M]-	414.08975	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.09648

197.2

[M+Na]+

437.07842

210.0

[M-H]-

413.08192

204.0

[M+NH4]+

432.12302

211.9

[M+K]+

453.05236

202.5

[M+H-H2O]+

397.08646

185.0

[M+HCOO]-

459.08740

211.9

[M+CH3COO]-

473.10305

207.0

[M+Na-2H]-

435.06387

207.2

[M]+

414.08865

204.5

[M]-

414.08975

204.5

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

2,10-dihydroxy-dibenzo[a,j]perylene-8,16-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe