CID 16755620

(25r)-11alpha,20,26-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](CC[C@](C)(CO)O)O)O)O)O
InChI
InChI=1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1
InChIKey
KLDBEDBIBHZKCM-VNFJJEEASA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,6,7-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

0
References

2
Patents

512.2985 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.30578 223.0
[M+Na]+ 535.28772 224.3
[M-H]- 511.29122 216.0
[M+NH4]+ 530.33232 234.6
[M+K]+ 551.26166 221.5
[M+H-H2O]+ 495.29576 222.9
[M+HCOO]- 557.29670 215.6
[M+CH3COO]- 571.31235 233.5
[M+Na-2H]- 533.27317 224.0
[M]+ 512.29795 218.2
[M]- 512.29905 218.2
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