59086-97-4 (C25H29NO10)

Structural Information

Molecular Formula

SMILES

CC(COC1C(C(C(C(O1)CO)O)O)O)(C2CC3=C(O2)C=C(C4=C3N(C5=CC=CC=C5C4=O)C)O)O

InChI

InChI=1S/C25H29NO10/c1-25(33,10-34-24-23(32)22(31)21(30)16(9-27)36-24)17-7-12-15(35-17)8-14(28)18-19(12)26(2)13-6-4-3-5-11(13)20(18)29/h3-6,8,16-17,21-24,27-28,30-33H,7,9-10H2,1-2H3

InChIKey

JWQLKRFRUYIERF-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-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]+	504.186416	216.8
[M+Na]+	526.168358	223.0
[M-H]-	502.171864	219.4
[M+NH4]+	521.212963	220.4
[M+K]+	542.142298	222.4
[M+H-H2O]+	486.176400	209.8
[M+HCOO]-	548.177341	219.8
[M+CH3COO]-	562.192991	237.0
[M+Na-2H]-	524.153806	217.4
[M]+	503.17859142	221.0
[M]-	503.17968858	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.186416

216.8

[M+Na]+

526.168358

223.0

[M-H]-

502.171864

219.4

[M+NH4]+

521.212963

220.4

[M+K]+

542.142298

222.4

[M+H-H2O]+

486.176400

209.8

[M+HCOO]-

548.177341

219.8

[M+CH3COO]-

562.192991

237.0

[M+Na-2H]-

524.153806

217.4

[M]+

503.17859142

221.0

[M]-

503.17968858

221.0

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

59086-97-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe