CID 6918092

Etoposide phosphate

Structural Information

Molecular Formula
C29H33O16P
SMILES
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)O)O
InChI
InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1
InChIKey
LIQODXNTTZAGID-OCBXBXKTSA-N
Compound name
[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

109
References

60749
Patents

668.15063 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.15791 251.2
[M+Na]+ 691.13985 251.4
[M-H]- 667.14335 249.0
[M+NH4]+ 686.18445 252.4
[M+K]+ 707.11379 259.6
[M+H-H2O]+ 651.14789 250.6
[M+HCOO]- 713.14883 254.0
[M+CH3COO]- 727.16448 257.6
[M+Na-2H]- 689.12530 264.4
[M]+ 668.15008 254.1
[M]- 668.15118 254.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe