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]+ 457.36763 219.7
[M+Na]+ 479.34957 220.0
[M-H]- 455.35307 220.7
[M+NH4]+ 474.39417 236.1
[M+K]+ 495.32351 214.6
[M+H-H2O]+ 439.35761 214.1
[M+HCOO]- 501.35855 221.4
[M+CH3COO]- 515.37420 238.7
[M+Na-2H]- 477.33502 210.4
[M]+ 456.35980 214.2
[M]- 456.36090 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.