CID 165531

Scymnol

Structural Information

Molecular Formula
C27H48O6
SMILES
C[C@H](CC[C@H](C(CO)CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
InChIKey
DIPHJTHZUWDJIK-JPLAUYQNSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,7-dihydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

855
Patents

468.3451 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.35238 218.5
[M+Na]+ 491.33432 217.2
[M-H]- 467.33782 213.0
[M+NH4]+ 486.37892 231.2
[M+K]+ 507.30826 212.4
[M+H-H2O]+ 451.34236 215.4
[M+HCOO]- 513.34330 213.3
[M+CH3COO]- 527.35895 230.2
[M+Na-2H]- 489.31977 210.2
[M]+ 468.34455 209.7
[M]- 468.34565 209.7
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