CID 170988783

Pericinone b

Structural Information

Molecular Formula
C32H50O4
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)OC(=O)C)C)C)O
InChI
InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)23-17-27(35)31(8)22-13-14-25-29(5,6)26(34)15-16-30(25,7)24(22)18-28(32(23,31)9)36-21(4)33/h11,20,23,25,27-28,35H,10,12-18H2,1-9H3/t20-,23-,25+,27+,28-,30-,31-,32+/m1/s1
InChIKey
QRKWDTMRCRSWIE-HYHBAPGLSA-N
Compound name
[(5R,10S,12R,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.3709 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.37818 220.9
[M+Na]+ 521.36012 225.0
[M-H]- 497.36362 222.7
[M+NH4]+ 516.40472 240.2
[M+K]+ 537.33406 219.5
[M+H-H2O]+ 481.36816 216.6
[M+HCOO]- 543.36910 223.3
[M+CH3COO]- 557.38475 246.7
[M+Na-2H]- 519.34557 214.7
[M]+ 498.37035 219.7
[M]- 498.37145 219.7
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.