PubChemLite - Demethyldeoxyspectinabilin(1-) (C27H31NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=O)C(=C1O)C)CC/C(=C/C(=C/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C)/C)/C

InChI

InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,29H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+

InChIKey

UDHPWBWPHDPFAZ-AQWWNALJSA-N

Compound name

4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-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]+	450.22748	213.0
[M+Na]+	472.20942	216.7
[M-H]-	448.21292	218.3
[M+NH4]+	467.25402	219.2
[M+K]+	488.18336	207.7
[M+H-H2O]+	432.21746	209.0
[M+HCOO]-	494.21840	229.0
[M+CH3COO]-	508.23405	228.2
[M+Na-2H]-	470.19487	208.1
[M]+	449.21965	214.0
[M]-	449.22075	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.22748

213.0

[M+Na]+

472.20942

216.7

[M-H]-

448.21292

218.3

[M+NH4]+

467.25402

219.2

[M+K]+

488.18336

207.7

[M+H-H2O]+

432.21746

209.0

[M+HCOO]-

494.21840

229.0

[M+CH3COO]-

508.23405

228.2

[M+Na-2H]-

470.19487

208.1

[M]+

449.21965

214.0

[M]-

449.22075

214.0

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

Demethyldeoxyspectinabilin(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe