CID 171037432

Chebi:229950

Structural Information

Molecular Formula
C30H52O3
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C
InChI
InChI=1S/C30H52O3/c1-19(9-13-25(32)27(4,5)33)20-15-16-30(8)23-12-10-21-22(11-14-24(31)26(21,2)3)28(23,6)17-18-29(20,30)7/h10,19-20,22-25,31-33H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25-,28+,29-,30+/m1/s1
InChIKey
RLNPYPMNPJGLNJ-KBHKVJMNSA-N
Compound name
(3R,6R)-6-[(3S,8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.39163 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.398906 219.3
[M+Na]+ 483.380848 221.8
[M-H]- 459.384354 218.3
[M+NH4]+ 478.425453 238.7
[M+K]+ 499.354788 216.1
[M+H-H2O]+ 443.388890 215.5
[M+HCOO]- 505.389831 218.2
[M+CH3COO]- 519.405481 234.9
[M+Na-2H]- 481.366296 216.0
[M]+ 460.39108142 214.3
[M]- 460.39217858 214.3
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.