CID 3050186

Brn 2190483

Structural Information

Molecular Formula
C23H38N2O5S
SMILES
CCCCCCCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC=C1OC(C)C
InChI
InChI=1S/C23H38N2O5S/c1-6-7-8-9-10-11-12-15-18-28-22(26)24(4)31-25(5)23(27)30-21-17-14-13-16-20(21)29-19(2)3/h13-14,16-17,19H,6-12,15,18H2,1-5H3
InChIKey
TWAUHSNBYLNAEE-UHFFFAOYSA-N
Compound name
(2-propan-2-yloxyphenyl) N-[decoxycarbonyl(methyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.25015 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.25743 216.4
[M+Na]+ 477.23937 216.2
[M-H]- 453.24287 220.3
[M+NH4]+ 472.28397 225.9
[M+K]+ 493.21331 215.9
[M+H-H2O]+ 437.24741 206.4
[M+HCOO]- 499.24835 232.1
[M+CH3COO]- 513.26400 242.4
[M+Na-2H]- 475.22482 210.6
[M]+ 454.24960 228.2
[M]- 454.25070 228.2
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.