CID 170988782

Pericinone a

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@H](CCC=C(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O
InChI
InChI=1S/C30H48O3/c1-18(2)10-9-11-19(3)21-16-25(32)29(7)20-12-13-23-27(4,5)24(31)14-15-28(23,6)22(20)17-26(33)30(21,29)8/h10,19,21,23,25-26,32-33H,9,11-17H2,1-8H3/t19-,21-,23+,25+,26-,28-,29-,30+/m1/s1
InChIKey
ATOOQSPBGOMWAR-YYPDEHINSA-N
Compound name
(5R,10S,12R,13R,14S,15S,17R)-12,15-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 213.2
[M+Na]+ 479.349568 218.1
[M-H]- 455.353074 214.2
[M+NH4]+ 474.394173 233.8
[M+K]+ 495.323508 211.3
[M+H-H2O]+ 439.357610 208.9
[M+HCOO]- 501.358551 215.5
[M+CH3COO]- 515.374201 237.2
[M+Na-2H]- 477.335016 207.9
[M]+ 456.35980142 209.5
[M]- 456.36089858 209.5
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.