PubChemLite - (+)-spectinabilin (C28H31NO6)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/C)/C)/CO2

InChI

InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-/t25-/m1/s1

InChIKey

IZICQJAGBLBAMJ-QDYRYYKCSA-N

Compound name

2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]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]+	478.22243	222.5
[M+Na]+	500.20437	225.9
[M-H]-	476.20787	233.0
[M+NH4]+	495.24897	228.3
[M+K]+	516.17831	218.4
[M+H-H2O]+	460.21241	218.6
[M+HCOO]-	522.21335	238.8
[M+CH3COO]-	536.22900	233.5
[M+Na-2H]-	498.18982	217.2
[M]+	477.21460	223.8
[M]-	477.21570	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.22243

222.5

[M+Na]+

500.20437

225.9

[M-H]-

476.20787

233.0

[M+NH4]+

495.24897

228.3

[M+K]+

516.17831

218.4

[M+H-H2O]+

460.21241

218.6

[M+HCOO]-

522.21335

238.8

[M+CH3COO]-

536.22900

233.5

[M+Na-2H]-

498.18982

217.2

[M]+

477.21460

223.8

[M]-

477.21570

223.8

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

(+)-spectinabilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe