CID 146682904

Penicisteroid h

Structural Information

Molecular Formula
C30H50O5
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@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)OC(=O)C
InChI
InChI=1S/C30H50O5/c1-16(2)17(3)8-9-18(4)26-24(35-19(5)31)15-22-25-21(11-13-30(22,26)7)29(6)12-10-20(32)14-23(29)27(33)28(25)34/h8-9,16-18,20-28,32-34H,10-15H2,1-7H3/b9-8+/t17-,18+,20-,21-,22-,23+,24-,25+,26-,27-,28+,29+,30-/m0/s1
InChIKey
XGCBEJNSJGKYKN-WIJDSFKRSA-N
Compound name
[(3S,5S,6S,7R,8R,9S,10R,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.3658 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 224.1
[M+Na]+ 513.35502 224.1
[M-H]- 489.35852 222.5
[M+NH4]+ 508.39962 238.1
[M+K]+ 529.32896 219.4
[M+H-H2O]+ 473.36306 220.6
[M+HCOO]- 535.36400 221.5
[M+CH3COO]- 549.37965 242.2
[M+Na-2H]- 511.34047 213.5
[M]+ 490.36525 217.9
[M]- 490.36635 217.9
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.