CID 52942978

Pd004430

Structural Information

Molecular Formula
C18H34N2O7PS
SMILES
CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P+](=O)O)O
InChI
InChI=1S/C18H33N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23H,4-13H2,1-3H3,(H2-,19,20,21,24,25,26)/p+1/t16-/m0/s1
InChIKey
MTODTCCBRODWMF-INIZCTEOSA-O
Compound name
[(3R)-4-[[3-(2-heptanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.18243 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.18971 219.2
[M+Na]+ 476.17165 223.9
[M-H]- 452.17515 219.6
[M+NH4]+ 471.21625 222.6
[M+K]+ 492.14559 216.4
[M+H-H2O]+ 436.17969 206.0
[M+HCOO]- 498.18063 221.6
[M+CH3COO]- 512.19628 223.5
[M+Na-2H]- 474.15710 205.4
[M]+ 453.18188 212.0
[M]- 453.18298 212.0
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.