CID 171116437

12alpha,20-dihydroxyecdysone

Structural Information

Molecular Formula
C27H44O8
SMILES
C[C@]12C[C@@H]([C@@H](C[C@H]1C(=O)C=C3[C@@H]2C[C@@H]([C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)O)O)O
InChI
InChI=1S/C27H44O8/c1-23(2,33)8-7-21(31)26(5,34)20-6-9-27(35)15-10-17(28)16-11-18(29)19(30)13-24(16,3)14(15)12-22(32)25(20,27)4/h10,14,16,18-22,29-35H,6-9,11-13H2,1-5H3/t14-,16-,18+,19-,20-,21+,22-,24+,25-,26+,27+/m0/s1
InChIKey
YBADLLABDWLXQY-IDWNKQRJSA-N
Compound name
(2S,3R,5R,9R,10R,12S,13S,14R,17S)-2,3,12,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-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

0
Patents

496.30362 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.31090 220.4
[M+Na]+ 519.29284 222.4
[M-H]- 495.29634 214.8
[M+NH4]+ 514.33744 233.5
[M+K]+ 535.26678 219.2
[M+H-H2O]+ 479.30088 220.0
[M+HCOO]- 541.30182 214.4
[M+CH3COO]- 555.31747 232.6
[M+Na-2H]- 517.27829 221.0
[M]+ 496.30307 215.6
[M]- 496.30417 215.6
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.