CID 5353914

Pyrrolostatin

Structural Information

Molecular Formula
C15H21NO2
SMILES
CC(=CCC/C(=C/CC1=CNC(=C1)C(=O)O)/C)C
InChI
InChI=1S/C15H21NO2/c1-11(2)5-4-6-12(3)7-8-13-9-14(15(17)18)16-10-13/h5,7,9-10,16H,4,6,8H2,1-3H3,(H,17,18)/b12-7+
InChIKey
UEQIBCOZMSTCSW-KPKJPENVSA-N
Compound name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

247.15723 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.164506 163.1
[M+Na]+ 270.146448 168.1
[M-H]- 246.149954 162.0
[M+NH4]+ 265.191053 179.4
[M+K]+ 286.120388 163.7
[M+H-H2O]+ 230.154490 156.7
[M+HCOO]- 292.155431 180.1
[M+CH3COO]- 306.171081 190.7
[M+Na-2H]- 268.131896 160.4
[M]+ 247.15668142 161.7
[M]- 247.15777858 161.7
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