CID 163111727

Refchem:922822

Structural Information

Molecular Formula
C35H53N2O10P
SMILES
C[C@H]1[C@H](C[C@]2(C([C@H]([C@H](O2)C(C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1/C=C/C#N)O
InChI
InChI=1S/C35H53N2O10P/c1-21(15-17-37)12-10-13-22(2)23(3)18-24(4)31(40)26(6)27(38)19-30(44-9)32-33(47-48(41,42)43)34(7,8)35(46-32)20-28(39)25(5)29(45-35)14-11-16-36/h10-15,18,24-33,38-40H,19-20H2,1-9H3,(H2,41,42,43)/b12-10+,14-11+,21-15-,22-13+,23-18+/t24-,25+,26+,27+,28+,29+,30?,31-,32-,33+,35+/m1/s1
InChIKey
NVKSILKDWYODMN-KETSRMFBSA-N
Compound name
[(2R,3R,5S,7S,8S,9S)-2-[(3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-2-cyanoethenyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

921
References

0
Patents

692.3438 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.35108 279.0
[M+Na]+ 715.33302 278.5
[M-H]- 691.33652 301.9
[M+NH4]+ 710.37762 302.8
[M+K]+ 731.30696 273.2
[M+H-H2O]+ 675.34106 267.3
[M+HCOO]- 737.34200 296.8
[M+CH3COO]- 751.35765 271.5
[M+Na-2H]- 713.31847 292.6
[M]+ 692.34325 286.9
[M]- 692.34435 286.9
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

No patent data available for this compound.