CID 21123946

20,26-dihydroxyecdysone

Structural Information

Molecular Formula
C27H44O8
SMILES
C[C@]12CC[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](CCC(C)(CO)O)O)O)O
InChI
InChI=1S/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17-,19+,20-,21-,22+,23?,24+,25+,26+,27+/m0/s1
InChIKey
RRCGNPRHZQPOOT-FFBSXHGNSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-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

13
References

80
Patents

496.30362 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.31090 221.1
[M+Na]+ 519.29284 222.3
[M-H]- 495.29634 215.1
[M+NH4]+ 514.33744 234.0
[M+K]+ 535.26678 218.9
[M+H-H2O]+ 479.30088 220.2
[M+HCOO]- 541.30182 215.1
[M+CH3COO]- 555.31747 231.1
[M+Na-2H]- 517.27829 222.1
[M]+ 496.30307 215.9
[M]- 496.30417 215.9
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