CID 146682902

Penicisteroid f

Structural Information

Molecular Formula
C30H50O7
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@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)O)C)OC(=O)C
InChI
InChI=1S/C30H50O7/c1-15(2)16(3)8-9-17(4)24-22(37-18(5)31)12-20-23-25(21(33)14-28(20,24)6)29(7)11-10-19(32)13-30(29,36)27(35)26(23)34/h8-9,15-17,19-27,32-36H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-/m0/s1
InChIKey
HFUCIIVEICGGNB-SUDBBCPOSA-N
Compound name
[(3S,5R,6R,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,6,7,11-pentahydroxy-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

522.35565 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.36293 226.9
[M+Na]+ 545.34487 227.7
[M-H]- 521.34837 223.0
[M+NH4]+ 540.38947 240.4
[M+K]+ 561.31881 224.1
[M+H-H2O]+ 505.35291 225.5
[M+HCOO]- 567.35385 221.5
[M+CH3COO]- 581.36950 244.1
[M+Na-2H]- 543.33032 218.0
[M]+ 522.35510 221.7
[M]- 522.35620 221.7
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.