CID 128107

Dig-3

Structural Information

Molecular Formula
C29H44O8
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C5=CC(=O)OC5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C29H44O8/c1-28-9-7-17(36-27-26(34)25(33)24(32)22(13-30)37-27)12-16(28)3-4-18-20-6-5-19(15-11-23(31)35-14-15)29(20,2)10-8-21(18)28/h11,16-22,24-27,30,32-34H,3-10,12-14H2,1-2H3/t16-,17+,18+,19-,20+,21+,22-,24-,25+,26-,27-,28+,29-/m1/s1
InChIKey
ZHVOBYWXERUHMN-KVJKMEBSSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

169
Patents

520.3036 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.31088 222.8
[M+Na]+ 543.29282 226.9
[M+NH4]+ 538.33742 230.8
[M+K]+ 559.26676 223.9
[M-H]- 519.29632 227.1
[M+Na-2H]- 541.27827 219.0
[M]+ 520.30305 224.3
[M]- 520.30415 224.3
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