CID 146682903

Penicisteroid g

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(CC[C@H]3[C@H]2[C@H]([C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C)OC(=O)C
InChI
InChI=1S/C30H50O6/c1-16(2)17(3)8-9-18(4)25-23(36-19(5)31)14-22-24-21(11-12-28(22,25)6)29(7)13-10-20(32)15-30(29,35)27(34)26(24)33/h8-9,16-18,20-27,32-35H,10-15H2,1-7H3/b9-8+/t17-,18+,20-,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1
InChIKey
YPVCIWCUGYKDFP-XUGZGNRJSA-N
Compound name
[(3S,5R,6R,7R,8S,9S,10R,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.36075 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.36803 225.3
[M+Na]+ 529.34997 226.0
[M-H]- 505.35347 222.5
[M+NH4]+ 524.39457 240.0
[M+K]+ 545.32391 221.8
[M+H-H2O]+ 489.35801 223.0
[M+HCOO]- 551.35895 221.4
[M+CH3COO]- 565.37460 242.1
[M+Na-2H]- 527.33542 216.5
[M]+ 506.36020 219.7
[M]- 506.36130 219.7
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.