Deoxyspectinabilin (C28H33NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=C(C1=O)C)OC)CC/C(=C/C(=C/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C)/C)/C

InChI

InChI=1S/C28H33NO5/c1-18(8-13-26-22(5)27(30)23(6)28(33-7)34-26)14-19(2)15-20(3)16-21(4)17-24-9-11-25(12-10-24)29(31)32/h9-12,14-17H,8,13H2,1-7H3/b18-14+,19-15+,20-16+,21-17+

InChIKey

DNKUZPCQKAFHJN-FUPFHJOOSA-N

Compound name

2-methoxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-4-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]+	464.243146	217.7
[M+Na]+	486.225088	221.5
[M-H]-	462.228594	224.2
[M+NH4]+	481.269693	224.1
[M+K]+	502.199028	213.0
[M+H-H2O]+	446.233130	213.2
[M+HCOO]-	508.234071	234.9
[M+CH3COO]-	522.249721	233.5
[M+Na-2H]-	484.210536	212.7
[M]+	463.23532142	220.9
[M]-	463.23641858	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.243146

217.7

[M+Na]+

486.225088

221.5

[M-H]-

462.228594

224.2

[M+NH4]+

481.269693

224.1

[M+K]+

502.199028

213.0

[M+H-H2O]+

446.233130

213.2

[M+HCOO]-

508.234071

234.9

[M+CH3COO]-

522.249721

233.5

[M+Na-2H]-

484.210536

212.7

[M]+

463.23532142

220.9

[M]-

463.23641858

220.9

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

Deoxyspectinabilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe