PubChemLite - Neoacrimarine f (C29H25NO9)

Structural Information

Molecular Formula

SMILES

CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC4=C(C=CC5=C4N(C6=C(C5=O)C(=CC(=C6)OC)O)C)O)O)C

InChI

InChI=1S/C29H25NO9/c1-29(2)28(35)27(22-19(39-29)9-5-13-6-10-20(33)37-25(13)22)38-26-17(31)8-7-15-23(26)30(3)16-11-14(36-4)12-18(32)21(16)24(15)34/h5-12,27-28,31-32,35H,1-4H3

InChIKey

VMABFFUJXPHEJX-UHFFFAOYSA-N

Compound name

1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one

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]+	532.16023	230.1
[M+Na]+	554.14217	241.8
[M-H]-	530.14567	238.2
[M+NH4]+	549.18677	235.6
[M+K]+	570.11611	241.0
[M+H-H2O]+	514.15021	216.9
[M+HCOO]-	576.15115	238.5
[M+CH3COO]-	590.16680	237.5
[M+Na-2H]-	552.12762	233.7
[M]+	531.15240	239.8
[M]-	531.15350	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.16023

230.1

[M+Na]+

554.14217

241.8

[M-H]-

530.14567

238.2

[M+NH4]+

549.18677

235.6

[M+K]+

570.11611

241.0

[M+H-H2O]+

514.15021

216.9

[M+HCOO]-

576.15115

238.5

[M+CH3COO]-

590.16680

237.5

[M+Na-2H]-

552.12762

233.7

[M]+

531.15240

239.8

[M]-

531.15350

239.8

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

Neoacrimarine f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe