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]+ 499.378176 220.9
[M+Na]+ 521.360118 225.0
[M-H]- 497.363624 222.7
[M+NH4]+ 516.404723 240.2
[M+K]+ 537.334058 219.5
[M+H-H2O]+ 481.368160 216.6
[M+HCOO]- 543.369101 223.3
[M+CH3COO]- 557.384751 246.7
[M+Na-2H]- 519.345566 214.7
[M]+ 498.37035142 219.7
[M]- 498.37144858 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.