CID 505613

Tert-butyl 4-[[3-(isopropylsulfonyl)phenyl](2-naphthylmethyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C28H31NO6S
SMILES
CC(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C28H31NO6S/c1-19(2)36(33,34)24-12-8-11-23(16-24)29(26(31)17-25(30)27(32)35-28(3,4)5)18-20-13-14-21-9-6-7-10-22(21)15-20/h6-16,19H,17-18H2,1-5H3
InChIKey
ZLOPUMYKKLUBFZ-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-propan-2-ylsulfonylanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.1872 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.19448 219.9
[M+Na]+ 532.17642 221.9
[M-H]- 508.17992 227.0
[M+NH4]+ 527.22102 226.9
[M+K]+ 548.15036 220.3
[M+H-H2O]+ 492.18446 211.0
[M+HCOO]- 554.18540 230.3
[M+CH3COO]- 568.20105 245.9
[M+Na-2H]- 530.16187 220.0
[M]+ 509.18665 227.3
[M]- 509.18775 227.3
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.