CID 505614

Tert-butyl 4-[n-(2-naphthylmethyl)-4-pyrrolidin-1-ylsulfonyl-anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C29H32N2O6S
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4
InChI
InChI=1S/C29H32N2O6S/c1-29(2,3)37-28(34)26(32)19-27(33)31(20-21-10-11-22-8-4-5-9-23(22)18-21)24-12-14-25(15-13-24)38(35,36)30-16-6-7-17-30/h4-5,8-15,18H,6-7,16-17,19-20H2,1-3H3
InChIKey
ZNPGQLZOBXAGFN-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.1981 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.20538 227.5
[M+Na]+ 559.18732 228.6
[M-H]- 535.19082 236.4
[M+NH4]+ 554.23192 233.5
[M+K]+ 575.16126 226.5
[M+H-H2O]+ 519.19536 218.6
[M+HCOO]- 581.19630 236.8
[M+CH3COO]- 595.21195 247.2
[M+Na-2H]- 557.17277 226.7
[M]+ 536.19755 231.9
[M]- 536.19865 231.9
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.