CID 483395

1-(2-hydroxy-4,8-dimethyl-2-thioxo(1,3,6,2-dioxazaphosphaperhydroocin-6-yl))-18-{[2-(2-hydroxy-4,8-dimethyl-2-thioxo(1,3,6,2-dioxazaphosphaperhydroocin-6-yl))-2-oxoethyl]amino}octadecan-1-one

Structural Information

Molecular Formula
C32H63N3O8P2S2
SMILES
CC1CN(CC(OP(=S)(O1)O)C)C(=O)CCCCCCCCCCCCCCCCCNCC(=O)N2CC(OP(=S)(OC(C2)C)O)C
InChI
InChI=1S/C32H63N3O8P2S2/c1-27-23-34(24-28(2)41-44(38,46)40-27)31(36)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-33-22-32(37)35-25-29(3)42-45(39,47)43-30(4)26-35/h27-30,33H,5-26H2,1-4H3,(H,38,46)(H,39,47)
InChIKey
CIRFTFDGTPCEOD-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-4,8-dimethyl-2-sulfanylidene-1,3,6,2lambda5-dioxazaphosphocan-6-yl)-18-[[2-(2-hydroxy-4,8-dimethyl-2-sulfanylidene-1,3,6,2lambda5-dioxazaphosphocan-6-yl)-2-oxoethyl]amino]octadecan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.3532 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.36048 138.8
[M+Na]+ 766.34242 139.4
[M-H]- 742.34592 138.9
[M+NH4]+ 761.38702 138.7
[M+K]+ 782.31636 139.7
[M+H-H2O]+ 726.35046 137.5
[M+HCOO]- 788.35140 138.7
[M+CH3COO]- 802.36705 255.0
[M+Na-2H]- 764.32787 136.7
[M]+ 743.35265 138.8
[M]- 743.35375 138.8
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.