CID 393569

Nsc695638

Structural Information

Molecular Formula
C22H25NO3
SMILES
CC1=C(C(=C(N1)C2=CC=CC=C2)O)C(=O)OC34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C22H25NO3/c1-13-18(20(24)19(23-13)17-5-3-2-4-6-17)21(25)26-22-10-14-7-15(11-22)9-16(8-14)12-22/h2-6,14-16,23-24H,7-12H2,1H3
InChIKey
CUHMBSQJQNUNKB-UHFFFAOYSA-N
Compound name
1-adamantyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.18344 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 180.3
[M+Na]+ 374.17266 182.1
[M-H]- 350.17616 178.2
[M+NH4]+ 369.21726 199.1
[M+K]+ 390.14660 176.5
[M+H-H2O]+ 334.18070 171.7
[M+HCOO]- 396.18164 183.4
[M+CH3COO]- 410.19729 186.4
[M+Na-2H]- 372.15811 184.8
[M]+ 351.18289 180.0
[M]- 351.18399 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.