CID 102100308

(1r,3r,5r,9r,10r,13r,14s,17s)-1,3,14-trihydroxy-10,13-dimethyl-17-[(2r,3r,5r)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C28H46O7
SMILES
C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3([C@@H](C[C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O
InChI
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)21-8-10-28(35)18-14-20(30)19-12-16(29)13-22(31)26(19,5)17(18)7-9-25(21,28)4/h14-17,19,21-23,29,31-35H,7-13H2,1-6H3/t15-,16-,17+,19+,21+,22-,23-,25-,26-,27-,28-/m1/s1
InChIKey
MRIMIZCFGDVPMA-OAACSJSGSA-N
Compound name
(1R,3R,5R,9R,10R,13R,14S,17S)-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.32434 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.33162 221.1
[M+Na]+ 517.31356 222.3
[M-H]- 493.31706 216.3
[M+NH4]+ 512.35816 234.8
[M+K]+ 533.28750 219.1
[M+H-H2O]+ 477.32160 220.3
[M+HCOO]- 539.32254 215.2
[M+CH3COO]- 553.33819 234.2
[M+Na-2H]- 515.29901 220.4
[M]+ 494.32379 215.6
[M]- 494.32489 215.6
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.