CID 13253989

2h-3,1-benzoxazin-2-one, 1,4-dihydro-6-(4-(n-acetyl-s-(3,5-bis(1,1-dimethylethyl)-4-(hydroxyphenyl)sulfonimidoyl)butoxy)-4,4-dimethyl-

Structural Information

Molecular Formula
C30H42N2O6S
SMILES
CC(=O)N=S(=O)(CCCCOC1=CC2=C(C=C1)NC(=O)OC2(C)C)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C30H42N2O6S/c1-19(33)32-39(36,21-17-23(28(2,3)4)26(34)24(18-21)29(5,6)7)15-11-10-14-37-20-12-13-25-22(16-20)30(8,9)38-27(35)31-25/h12-13,16-18,34H,10-11,14-15H2,1-9H3,(H,31,35)
InChIKey
PHXITMINQQSNGY-UHFFFAOYSA-N
Compound name
N-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butyl]-oxo-lambda6-sulfanylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.27637 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.28365 234.5
[M+Na]+ 581.26559 238.4
[M-H]- 557.26909 238.6
[M+NH4]+ 576.31019 239.1
[M+K]+ 597.23953 236.0
[M+H-H2O]+ 541.27363 226.9
[M+HCOO]- 603.27457 238.6
[M+CH3COO]- 617.29022 253.4
[M+Na-2H]- 579.25104 237.2
[M]+ 558.27582 241.8
[M]- 558.27692 241.8
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.