CID 54581889

Penicisteroid a

Structural Information

Molecular Formula
C30H50O6
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@H]([C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)O)C)OC(=O)C
InChI
InChI=1S/C30H50O6/c1-15(2)16(3)8-9-17(4)25-23(36-18(5)31)13-20-24-26(22(33)14-30(20,25)7)29(6)11-10-19(32)12-21(29)27(34)28(24)35/h8-9,15-17,19-28,32-35H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21+,22-,23-,24-,25-,26-,27-,28+,29-,30-/m0/s1
InChIKey
VXYHQHOVSPABTG-KJYRXAALSA-N
Compound name
[(3S,5S,6S,7R,8S,9S,10S,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,6,7,11-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.36075 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.36803 225.7
[M+Na]+ 529.34997 225.9
[M-H]- 505.35347 223.0
[M+NH4]+ 524.39457 238.6
[M+K]+ 545.32391 221.8
[M+H-H2O]+ 489.35801 223.1
[M+HCOO]- 551.35895 221.8
[M+CH3COO]- 565.37460 244.0
[M+Na-2H]- 527.33542 214.9
[M]+ 506.36020 219.9
[M]- 506.36130 219.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.