PubChemLite - Undecylprodigiosin (C25H35N3O)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC1=CC=C(N1)/C=C\2/C(=CC(=N2)C3=CC=CN3)OC

InChI

InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18-

InChIKey

HIYSWASSDOXZLC-MOHJPFBDSA-N

Compound name

(2Z)-3-methoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole

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]+	394.28528	202.6
[M+Na]+	416.26722	212.8
[M+NH4]+	411.31182	207.6
[M+K]+	432.24116	209.7
[M-H]-	392.27072	204.5
[M+Na-2H]-	414.25267	207.1
[M]+	393.27745	204.3
[M]-	393.27855	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.28528

202.6

[M+Na]+

416.26722

212.8

[M+NH4]+

411.31182

207.6

[M+K]+

432.24116

209.7

[M-H]-

392.27072

204.5

[M+Na-2H]-

414.25267

207.1

[M]+

393.27745

204.3

[M]-

393.27855

204.3

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

Undecylprodigiosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe