CID 505612

Tert-butyl 4-[4-morpholinosulfonyl-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C29H32N2O7S
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)N4CCOCC4
InChI
InChI=1S/C29H32N2O7S/c1-29(2,3)38-28(34)26(32)19-27(33)31(20-21-8-9-22-6-4-5-7-23(22)18-21)24-10-12-25(13-11-24)39(35,36)30-14-16-37-17-15-30/h4-13,18H,14-17,19-20H2,1-3H3
InChIKey
FBERQLACWGPRHH-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-morpholin-4-ylsulfonyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.193 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.20028 226.5
[M+Na]+ 575.18222 226.6
[M-H]- 551.18572 235.1
[M+NH4]+ 570.22682 228.2
[M+K]+ 591.15616 226.3
[M+H-H2O]+ 535.19026 216.0
[M+HCOO]- 597.19120 233.0
[M+CH3COO]- 611.20685 250.8
[M+Na-2H]- 573.16767 228.5
[M]+ 552.19245 230.3
[M]- 552.19355 230.3
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.