PubChemLite - Nsc272694 (C25H27NO5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3CC(CC4N3CCCC4)OC(=O)/C=C\C5=CC(=C(C=C5)O)C2=C1)O

InChI

InChI=1S/C25H27NO5/c1-30-24-14-18-19(13-23(24)28)21-12-17(11-16-4-2-3-9-26(16)21)31-25(29)8-6-15-5-7-22(27)20(18)10-15/h5-8,10,13-14,16-17,21,27-28H,2-4,9,11-12H2,1H3/b8-6-

InChIKey

CDTGNBVPXHNHGE-VURMDHGXSA-N

Compound name

(13Z)-4,9-dihydroxy-5-methoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-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]+	422.19621	197.9
[M+Na]+	444.17815	202.9
[M-H]-	420.18165	195.9
[M+NH4]+	439.22275	205.9
[M+K]+	460.15209	199.5
[M+H-H2O]+	404.18619	191.7
[M+HCOO]-	466.18713	201.7
[M+CH3COO]-	480.20278	203.1
[M+Na-2H]-	442.16360	200.6
[M]+	421.18838	193.7
[M]-	421.18948	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.19621

197.9

[M+Na]+

444.17815

202.9

[M-H]-

420.18165

195.9

[M+NH4]+

439.22275

205.9

[M+K]+

460.15209

199.5

[M+H-H2O]+

404.18619

191.7

[M+HCOO]-

466.18713

201.7

[M+CH3COO]-

480.20278

203.1

[M+Na-2H]-

442.16360

200.6

[M]+

421.18838

193.7

[M]-

421.18948

193.7

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

Nsc272694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe