CID 135515151

Undecylprodigiosin

Structural Information

Molecular Formula
C25H35N3O
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

compound 2d structure
2
Annotation Hits

110
References

1013
Patents

393.278 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.285276 199.9
[M+Na]+ 416.267218 205.4
[M-H]- 392.270724 203.5
[M+NH4]+ 411.311823 211.4
[M+K]+ 432.241158 197.7
[M+H-H2O]+ 376.275260 189.9
[M+HCOO]- 438.276201 219.2
[M+CH3COO]- 452.291851 217.4
[M+Na-2H]- 414.252666 194.4
[M]+ 393.27745142 203.8
[M]- 393.27854858 203.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe