CID 16755634

(24r)-11alpha,20,24-trihydroxyecdysone

Structural Information

Molecular Formula
C27H44O9
SMILES
C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(C)(C)O)O)O)O)O)O
InChI
InChI=1S/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+,27+/m0/s1
InChIKey
JZLJYAKQIWKLJN-GZOLVMJQSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

512.2985 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.30578 221.8
[M+Na]+ 535.28772 222.8
[M-H]- 511.29122 214.7
[M+NH4]+ 530.33232 233.4
[M+K]+ 551.26166 220.8
[M+H-H2O]+ 495.29576 222.3
[M+HCOO]- 557.29670 213.4
[M+CH3COO]- 571.31235 234.5
[M+Na-2H]- 533.27317 221.9
[M]+ 512.29795 216.4
[M]- 512.29905 216.4
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