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]+ 352.190716 180.3
[M+Na]+ 374.172658 182.1
[M-H]- 350.176164 178.2
[M+NH4]+ 369.217263 199.1
[M+K]+ 390.146598 176.5
[M+H-H2O]+ 334.180700 171.7
[M+HCOO]- 396.181641 183.4
[M+CH3COO]- 410.197291 186.4
[M+Na-2H]- 372.158106 184.8
[M]+ 351.18289142 180.0
[M]- 351.18398858 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.