CID 171120957

Penicisteroid c

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)OC(=O)C
InChI
InChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)28-26(34-20(5)31)16-24-27-23(11-13-30(24,28)7)29(6)12-10-22(32)14-21(29)15-25(27)33/h8-9,15,17-19,22-28,32-33H,10-14,16H2,1-7H3/b9-8+/t18-,19+,22-,23-,24-,25-,26-,27+,28-,29-,30-/m0/s1
InChIKey
GJFQIFBVBBBUHY-KKCIKAFESA-N
Compound name
[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.35526 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 221.4
[M+Na]+ 495.34448 222.1
[M-H]- 471.34798 221.4
[M+NH4]+ 490.38908 236.8
[M+K]+ 511.31842 217.0
[M+H-H2O]+ 455.35252 216.8
[M+HCOO]- 517.35346 221.8
[M+CH3COO]- 531.36911 240.1
[M+Na-2H]- 493.32993 211.9
[M]+ 472.35471 216.3
[M]- 472.35581 216.3
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.