CID 15942887

2-dehydroecdysone

Structural Information

Molecular Formula
C27H42O6
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC(=O)[C@@H](C4)O)C)C)O)[C@@H](CCC(C)(C)O)O
InChI
InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22,28,30,32-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,25+,26+,27+/m0/s1
InChIKey
YFZGVPBGGOOZPB-SVINYHLRSA-N
Compound name
(3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

462.29813 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.30541 213.6
[M+Na]+ 485.28735 216.4
[M-H]- 461.29085 211.7
[M+NH4]+ 480.33195 230.0
[M+K]+ 501.26129 211.9
[M+H-H2O]+ 445.29539 211.0
[M+HCOO]- 507.29633 212.7
[M+CH3COO]- 521.31198 231.5
[M+Na-2H]- 483.27280 211.3
[M]+ 462.29758 209.1
[M]- 462.29868 209.1
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

patents stripe