CID 483396

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

Structural Information

Molecular Formula
C28H55N3O8P2S2
SMILES
C1COP(=S)(OCCN1C(=O)CCCCCCCCCCCCCCCCCNCC(=O)N2CCOP(=S)(OCC2)O)O
InChI
InChI=1S/C28H55N3O8P2S2/c32-27(30-18-22-36-40(34,42)37-23-19-30)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-29-26-28(33)31-20-24-38-41(35,43)39-25-21-31/h29H,1-26H2,(H,34,42)(H,35,43)
InChIKey
XGBHJKKPBFRNGO-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-2-sulfanylidene-1,3,6,2lambda5-dioxazaphosphocan-6-yl)-18-[[2-(2-hydroxy-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

687.2906 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.29788 135.0
[M+Na]+ 710.27982 135.6
[M-H]- 686.28332 135.1
[M+NH4]+ 705.32442 135.0
[M+K]+ 726.25376 136.0
[M+H-H2O]+ 670.28786 133.8
[M+HCOO]- 732.28880 135.1
[M+CH3COO]- 746.30445 254.5
[M+Na-2H]- 708.26527 133.3
[M]+ 687.29005 135.0
[M]- 687.29115 135.0
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.