CID 163112091

(3r,5r,6r,8s,9s,10r,11r,13r,14s,17r)-17-[(2r,5s)-5,6-dimethylheptan-2-yl]-3,5,6,11-tetrahydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2h-cyclopenta[a]phenanthren-1-one

Structural Information

Molecular Formula
C28H48O5
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)C[C@@H](C4)O)C)O)O)O)C
InChI
InChI=1S/C28H48O5/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24(32)28(33)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h15-22,24-25,29-30,32-33H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28-/m0/s1
InChIKey
OXDYHFKBTRRMEG-MKAFRXINSA-N
Compound name
(3R,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,5,6,11-tetrahydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.3502 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.35748 216.7
[M+Na]+ 487.33942 218.3
[M-H]- 463.34292 214.3
[M+NH4]+ 482.38402 233.2
[M+K]+ 503.31336 213.4
[M+H-H2O]+ 447.34746 213.8
[M+HCOO]- 509.34840 214.1
[M+CH3COO]- 523.36405 235.0
[M+Na-2H]- 485.32487 209.1
[M]+ 464.34965 210.2
[M]- 464.35075 210.2
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.