CID 146682901

Penicisteroid d

Structural Information

Molecular Formula
C30H48O3
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]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)OC(=O)C
InChI
InChI=1S/C30H48O3/c1-18(2)19(3)8-9-20(4)28-27(33-21(5)31)17-26-24-11-10-22-16-23(32)12-14-29(22,6)25(24)13-15-30(26,28)7/h8-10,18-20,23-28,32H,11-17H2,1-7H3/b9-8+/t19-,20+,23-,24+,25-,26-,27-,28-,29-,30-/m0/s1
InChIKey
AYHBAGCWPTUZNA-YTRPNWAMSA-N
Compound name
[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-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

456.36035 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 219.7
[M+Na]+ 479.349568 220.0
[M-H]- 455.353074 220.7
[M+NH4]+ 474.394173 236.1
[M+K]+ 495.323508 214.6
[M+H-H2O]+ 439.357610 214.1
[M+HCOO]- 501.358551 221.4
[M+CH3COO]- 515.374201 238.7
[M+Na-2H]- 477.335016 210.4
[M]+ 456.35980142 214.2
[M]- 456.36089858 214.2
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.