CID 171117824

Kotschyanoside b

Structural Information

Molecular Formula
C29H48O6
SMILES
C[C@@H]1[C@](O1)([C@H](C[C@@H](C)[C@@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(=O)[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C)O)O)C(C)C
InChI
InChI=1S/C29H48O6/c1-14(2)29(16(4)35-29)22(32)11-15(3)24-21(31)13-19-23-18(8-10-28(19,24)6)27(5)9-7-17(30)12-20(27)25(33)26(23)34/h14-25,30-33H,7-13H2,1-6H3/t15-,16-,17+,18+,19+,20-,21+,22+,23-,24-,25-,27-,28+,29+/m1/s1
InChIKey
IZHOLTYATPRIHN-HTYFYSPDSA-N
Compound name
(3S,5S,6R,8R,9S,10R,13S,14S,16S,17S)-3,6,16-trihydroxy-17-[(2R,4S)-4-hydroxy-4-[(2R,3R)-3-methyl-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.3451 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.35238 212.6
[M+Na]+ 515.33432 216.0
[M-H]- 491.33782 214.7
[M+NH4]+ 510.37892 222.0
[M+K]+ 531.30826 213.4
[M+H-H2O]+ 475.34236 211.2
[M+HCOO]- 537.34330 207.9
[M+CH3COO]- 551.35895 241.4
[M+Na-2H]- 513.31977 206.3
[M]+ 492.34455 211.6
[M]- 492.34565 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.