PubChemLite - 119725-31-4 (C33H35NO9)

Structural Information

Molecular Formula

SMILES

CC1COC(C(C1O)(C)N(C)C)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C5=C(C(=C4)C)C(=O)C=C(O5)C6(C(O6)C7C(O7)C)C)O

InChI

InChI=1S/C33H35NO9/c1-13-10-18-23(28-21(13)19(35)11-20(42-28)33(5)31(43-33)27-15(3)41-27)26(38)22-16(24(18)36)8-9-17(25(22)37)30-32(4,34(6)7)29(39)14(2)12-40-30/h8-11,14-15,27,29-31,37,39H,12H2,1-7H3

InChIKey

VAWJCVXSOVKIMR-UHFFFAOYSA-N

Compound name

10-[3-(dimethylamino)-4-hydroxy-3,5-dimethyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]naphtho[2,3-h]chromene-4,7,12-trione

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]+	590.23848	232.4
[M+Na]+	612.22042	241.0
[M-H]-	588.22392	246.5
[M+NH4]+	607.26502	227.8
[M+K]+	628.19436	245.5
[M+H-H2O]+	572.22846	225.2
[M+HCOO]-	634.22940	234.6
[M+CH3COO]-	648.24505	237.4
[M+Na-2H]-	610.20587	230.1
[M]+	589.23065	245.5
[M]-	589.23175	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.23848

232.4

[M+Na]+

612.22042

241.0

[M-H]-

588.22392

246.5

[M+NH4]+

607.26502

227.8

[M+K]+

628.19436

245.5

[M+H-H2O]+

572.22846

225.2

[M+HCOO]-

634.22940

234.6

[M+CH3COO]-

648.24505

237.4

[M+Na-2H]-

610.20587

230.1

[M]+

589.23065

245.5

[M]-

589.23175

245.5

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

119725-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe