CID 171117802

Superecdysone e

Structural Information

Molecular Formula
C33H52O8
SMILES
C[C@H](C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@]4(C3=CC(=O)[C@@H]2C1)O)[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C)C)C)O
InChI
InChI=1S/C33H52O8/c1-19(34)27(36)39-20-9-14-30(6)21-10-15-31(7)25(11-16-33(31,38)22(21)18-24(35)23(30)17-20)32(8)26(12-13-28(2,3)37)40-29(4,5)41-32/h18-21,23,25-26,34,37-38H,9-17H2,1-8H3/t19-,20+,21+,23+,25+,26-,30-,31-,32-,33-/m1/s1
InChIKey
NODWAUACUKVCHA-VCWGSWMVSA-N
Compound name
[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3662 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.37348 232.1
[M+Na]+ 599.35542 235.2
[M-H]- 575.35892 235.5
[M+NH4]+ 594.40002 247.3
[M+K]+ 615.32936 234.4
[M+H-H2O]+ 559.36346 231.0
[M+HCOO]- 621.36440 228.6
[M+CH3COO]- 635.38005 252.7
[M+Na-2H]- 597.34087 230.9
[M]+ 576.36565 233.0
[M]- 576.36675 233.0
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.