CID 9588691

87767-48-4

Structural Information

Molecular Formula
C31H38N6O8S6
SMILES
CC(C1=CC=C(C=C1)OC(=O)N(SN(C(=O)O/N=C/2\SCCSC2)C)C)(C3=CC=C(C=C3)OC(=O)N(SN(C(=O)O/N=C/4\SCCSC4)C)C)C
InChI
InChI=1S/C31H38N6O8S6/c1-31(2,21-7-11-23(12-8-21)42-27(38)34(3)50-36(5)29(40)44-32-25-19-46-15-17-48-25)22-9-13-24(14-10-22)43-28(39)35(4)51-37(6)30(41)45-33-26-20-47-16-18-49-26/h7-14H,15-20H2,1-6H3/b32-25-,33-26-
InChIKey
OEPNTWXGGNCJHX-MKHSXDCDSA-N
Compound name
[4-[2-[4-[[[(Z)-1,4-dithian-2-ylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyphenyl]propan-2-yl]phenyl] N-[[(Z)-1,4-dithian-2-ylideneamino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.10754 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.11482 216.7
[M+Na]+ 837.09676 214.8
[M+NH4]+ 832.14136 218.6
[M+K]+ 853.07070 208.8
[M-H]- 813.10026 220.6
[M+Na-2H]- 835.08221 225.0
[M]+ 814.10699 218.9
[M]- 814.10809 218.9
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.