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]+ 457.36763 213.2
[M+Na]+ 479.34957 218.1
[M-H]- 455.35307 214.2
[M+NH4]+ 474.39417 233.8
[M+K]+ 495.32351 211.3
[M+H-H2O]+ 439.35761 208.9
[M+HCOO]- 501.35855 215.5
[M+CH3COO]- 515.37420 237.2
[M+Na-2H]- 477.33502 207.9
[M]+ 456.35980 209.5
[M]- 456.36090 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.