CID 9588591

81862-15-9

Structural Information

Molecular Formula
C24H36N6O11S4
SMILES
CN(C)C(=O)/C(=N/OC(=O)N(C)S(=O)OCC(COCC1=CC=CC=C1)OS(=O)N(C)C(=O)O/N=C(/C(=O)N(C)C)\SC)/SC
InChI
InChI=1S/C24H36N6O11S4/c1-27(2)21(31)19(42-7)25-39-23(33)29(5)44(35)38-16-18(15-37-14-17-12-10-9-11-13-17)41-45(36)30(6)24(34)40-26-20(43-8)22(32)28(3)4/h9-13,18H,14-16H2,1-8H3/b25-19-,26-20-
InChIKey
SAMQQILBVLKVTC-DQIQZUARSA-N
Compound name
methyl (1Z)-2-(dimethylamino)-N-[[2-[[(Z)-[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylsulfinamoyl]oxy-3-phenylmethoxypropoxy]sulfinyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.1325 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.13978 268.4
[M+Na]+ 735.12172 283.9
[M-H]- 711.12522 281.3
[M+NH4]+ 730.16632 294.2
[M+K]+ 751.09566 279.1
[M+H-H2O]+ 695.12976 277.3
[M+HCOO]- 757.13070 257.6
[M+CH3COO]- 771.14635 286.6
[M+Na-2H]- 733.10717 263.4
[M]+ 712.13195 269.8
[M]- 712.13305 269.8
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.