CID 13889301

Chembl3794280

Structural Information

Molecular Formula
C28H44O7
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](CC(=C)C(C)(C)O)O)O)O
InChI
InChI=1S/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-35H,1,7-11,13-14H2,2-6H3/t16-,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
InChIKey
XTSYLJLNVWBIFH-IJYGRGDZSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-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
2
Annotation Hits

1
References

46
Patents

492.30872 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.31600 219.9
[M+Na]+ 515.29794 221.4
[M-H]- 491.30144 215.2
[M+NH4]+ 510.34254 233.6
[M+K]+ 531.27188 217.6
[M+H-H2O]+ 475.30598 219.2
[M+HCOO]- 537.30692 214.2
[M+CH3COO]- 551.32257 233.6
[M+Na-2H]- 513.28339 219.3
[M]+ 492.30817 213.8
[M]- 492.30927 213.8
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