CID 101606481

[(3s,5r,6s,9s,10r,13r,17s)-17-[(2s)-2,6-dihydroxy-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

Structural Information

Molecular Formula
C27H45O8P
SMILES
C[C@]12CC[C@@H](C[C@@]1([C@H](C=C3[C@@H]2CC[C@]4(C3=CC[C@@H]4[C@](C)(CCCC(C)(C)O)O)C)O)O)OP(=O)(O)O
InChI
InChI=1S/C27H45O8P/c1-23(2,29)11-6-12-26(5,30)21-8-7-19-18-15-22(28)27(31)16-17(35-36(32,33)34)9-14-25(27,4)20(18)10-13-24(19,21)3/h7,15,17,20-22,28-31H,6,8-14,16H2,1-5H3,(H2,32,33,34)/t17-,20-,21-,22-,24-,25+,26-,27-/m0/s1
InChIKey
UBFMELJDOQTPRP-XWTZGSRKSA-N
Compound name
[(3S,5R,6S,9S,10R,13R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2852 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.29248 230.8
[M+Na]+ 551.27442 232.0
[M-H]- 527.27792 225.2
[M+NH4]+ 546.31902 243.4
[M+K]+ 567.24836 229.5
[M+H-H2O]+ 511.28246 226.9
[M+HCOO]- 573.28340 232.1
[M+CH3COO]- 587.29905 237.2
[M+Na-2H]- 549.25987 234.0
[M]+ 528.28465 228.7
[M]- 528.28575 228.7
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.