CID 11353551

738606-44-5

Structural Information

Molecular Formula
C31H49NO6S
SMILES
CCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCC)([N+]#[C-])S(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C31H49NO6S/c1-9-37-27(33)29(4,5)21-13-11-15-23-31(32-8,39(35,36)26-19-17-25(3)18-20-26)24-16-12-14-22-30(6,7)28(34)38-10-2/h17-20H,9-16,21-24H2,1-7H3
InChIKey
UZZLDIFAUXUEAY-UHFFFAOYSA-N
Compound name
diethyl 8-isocyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

563.32806 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.33534 235.3
[M+Na]+ 586.31728 239.2
[M+NH4]+ 581.36188 242.1
[M+K]+ 602.29122 244.9
[M-H]- 562.32078 232.3
[M+Na-2H]- 584.30273 229.4
[M]+ 563.32751 236.8
[M]- 563.32861 236.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe