CID 171117803

Superecdysone f

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@@H]([C@H]1CC=C2[C@@]1(CCC3=C2C(=O)C(=C4[C@@]3(CC[C@@H](C4)O)C)O)C)[C@@H](CCC(C)(C)O)O
InChI
InChI=1S/C27H40O5/c1-15(21(29)10-11-25(2,3)32)17-6-7-18-22-19(9-13-26(17,18)4)27(5)12-8-16(28)14-20(27)23(30)24(22)31/h7,15-17,21,28-30,32H,6,8-14H2,1-5H3/t15-,16-,17+,21+,26+,27+/m0/s1
InChIKey
CGMFZNJRACGYTJ-TURODPQISA-N
Compound name
(3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.28757 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 211.7
[M+Na]+ 467.27679 215.1
[M-H]- 443.28029 210.7
[M+NH4]+ 462.32139 227.2
[M+K]+ 483.25073 210.0
[M+H-H2O]+ 427.28483 207.9
[M+HCOO]- 489.28577 213.5
[M+CH3COO]- 503.30142 229.3
[M+Na-2H]- 465.26224 208.9
[M]+ 444.28702 208.5
[M]- 444.28812 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.