CID 122217

Muristerone a

Structural Information

Molecular Formula
C27H44O8
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)O)C)O)O)O
InChI
InChI=1S/C27H44O8/c1-14(2)6-7-20(31)25(5,33)19-8-9-26(34)15-10-21(32)27(35)13-17(29)16(28)11-24(27,4)22(15)18(30)12-23(19,26)3/h10,14,16-20,22,28-31,33-35H,6-9,11-13H2,1-5H3/t16-,17+,18+,19-,20+,22+,23+,24+,25+,26+,27+/m0/s1
InChIKey
LRJUYAVTHIEHAI-LHBNDURVSA-N
Compound name
(2S,3R,5S,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,5,11,14-pentahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

61
References

2485
Patents

496.30362 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.31090 219.6
[M+Na]+ 519.29284 222.6
[M-H]- 495.29634 214.2
[M+NH4]+ 514.33744 234.7
[M+K]+ 535.26678 219.2
[M+H-H2O]+ 479.30088 219.4
[M+HCOO]- 541.30182 214.2
[M+CH3COO]- 555.31747 232.7
[M+Na-2H]- 517.27829 218.9
[M]+ 496.30307 215.5
[M]- 496.30417 215.5
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