CID 71587597

Sodium ascorbyl/cholesteryl phosphate

Structural Information

Molecular Formula
C33H53O9P
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(O)OC5=C([C@H](OC5=O)[C@H](CO)O)O)C)C
InChI
InChI=1S/C33H53O9P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)41-43(38,39)42-30-28(36)29(27(35)18-34)40-31(30)37/h9,19-20,22-27,29,34-36H,6-8,10-18H2,1-5H3,(H,38,39)/t20-,22+,23+,24-,25+,26+,27+,29-,32+,33-/m1/s1
InChIKey
FFRCVWOFZIZDHZ-KZMQDZFVSA-N
Compound name
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

277
Patents

624.3427 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.34998 248.3
[M+Na]+ 647.33192 245.3
[M-H]- 623.33542 248.0
[M+NH4]+ 642.37652 255.9
[M+K]+ 663.30586 244.9
[M+H-H2O]+ 607.33996 243.3
[M+HCOO]- 669.34090 249.2
[M+CH3COO]- 683.35655 261.7
[M+Na-2H]- 645.31737 238.9
[M]+ 624.34215 247.1
[M]- 624.34325 247.1
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.