CID 3044802

Epicholestanol phosphate

Structural Information

Molecular Formula
C27H49O4P
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OP(=O)(O)O)C)C
InChI
InChI=1S/C27H49O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25H,6-17H2,1-5H3,(H2,28,29,30)/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
NAQXZSNPIRYIMN-FBVYSKEZSA-N
Compound name
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.33685 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.34413 222.2
[M+Na]+ 491.32607 221.0
[M-H]- 467.32957 220.2
[M+NH4]+ 486.37067 237.7
[M+K]+ 507.30001 216.6
[M+H-H2O]+ 451.33411 214.7
[M+HCOO]- 513.33505 227.3
[M+CH3COO]- 527.35070 236.5
[M+Na-2H]- 489.31152 214.4
[M]+ 468.33630 216.3
[M]- 468.33740 216.3
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.