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	199.9
[M+Na]+	416.26722	205.4
[M-H]-	392.27072	203.5
[M+NH4]+	411.31182	211.4
[M+K]+	432.24116	197.7
[M+H-H2O]+	376.27526	189.9
[M+HCOO]-	438.27620	219.2
[M+CH3COO]-	452.29185	217.4
[M+Na-2H]-	414.25267	194.4
[M]+	393.27745	203.8
[M]-	393.27855	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.28528

199.9

[M+Na]+

416.26722

205.4

[M-H]-

392.27072

203.5

[M+NH4]+

411.31182

211.4

[M+K]+

432.24116

197.7

[M+H-H2O]+

376.27526

189.9

[M+HCOO]-

438.27620

219.2

[M+CH3COO]-

452.29185

217.4

[M+Na-2H]-

414.25267

194.4

[M]+

393.27745

203.8

[M]-

393.27855

203.8

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

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