CID 54587749

Penicisteroid e

Structural Information

Molecular Formula
C30H48O5
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=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)OC(=O)C
InChI
InChI=1S/C30H48O5/c1-16(2)17(3)8-9-18(4)27-25(35-19(5)31)14-22-26-23(33)13-20-12-21(32)10-11-29(20,6)28(26)24(34)15-30(22,27)7/h8-9,13,16-18,21-28,32-34H,10-12,14-15H2,1-7H3/b9-8+/t17-,18+,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m0/s1
InChIKey
ZIZQHLXOPLXRBJ-AGBLWHONSA-N
Compound name
[(3S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7,11-trihydroxy-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

1
References

0
Patents

488.3502 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 223.2
[M+Na]+ 511.33942 224.0
[M-H]- 487.34292 222.0
[M+NH4]+ 506.38402 237.4
[M+K]+ 527.31336 219.3
[M+H-H2O]+ 471.34746 219.4
[M+HCOO]- 533.34840 222.1
[M+CH3COO]- 547.36405 241.7
[M+Na-2H]- 509.32487 213.4
[M]+ 488.34965 218.4
[M]- 488.35075 218.4
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.