CID 171117798

Superecdysone c

Structural Information

Molecular Formula
C30H48O7
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)[C@@H](C)O)C)C)O)[C@@H](CCC(C)(C)O)O
InChI
InChI=1S/C30H48O7/c1-17(24(32)10-11-27(3,4)35)20-9-14-30(36)22-16-25(33)23-15-19(37-26(34)18(2)31)7-12-28(23,5)21(22)8-13-29(20,30)6/h16-21,23-24,31-32,35-36H,7-15H2,1-6H3/t17-,18+,19-,20+,21-,23-,24+,28+,29+,30+/m0/s1
InChIKey
RVQVECCCPSRBDE-WSHDKTOZSA-N
Compound name
[(3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-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

520.34 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.34728 227.3
[M+Na]+ 543.32922 227.1
[M-H]- 519.33272 224.3
[M+NH4]+ 538.37382 240.8
[M+K]+ 559.30316 224.5
[M+H-H2O]+ 503.33726 225.0
[M+HCOO]- 565.33820 223.5
[M+CH3COO]- 579.35385 242.1
[M+Na-2H]- 541.31467 222.8
[M]+ 520.33945 223.6
[M]- 520.34055 223.6
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.