CID 18568

Acetic acid, 2-benzyloxy-2,2-diphenyl-, (1-methyl-2-pyrrolidinyl)methyl ester, hydrochloride

Structural Information

Molecular Formula
C27H29NO3
SMILES
CN1CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C27H29NO3/c1-28-19-11-18-25(28)21-30-26(29)27(23-14-7-3-8-15-23,24-16-9-4-10-17-24)31-20-22-12-5-2-6-13-22/h2-10,12-17,25H,11,18-21H2,1H3
InChIKey
BPEVKBAPEZGMBL-UHFFFAOYSA-N
Compound name
(1-methylpyrrolidin-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.21475 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.22203 203.3
[M+Na]+ 438.20397 205.2
[M-H]- 414.20747 213.0
[M+NH4]+ 433.24857 212.2
[M+K]+ 454.17791 200.1
[M+H-H2O]+ 398.21201 191.9
[M+HCOO]- 460.21295 220.2
[M+CH3COO]- 474.22860 222.6
[M+Na-2H]- 436.18942 203.2
[M]+ 415.21420 202.2
[M]- 415.21530 202.2
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.