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

1
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

patents stripe