CID 171117827

Kotschyanoside a

Structural Information

Molecular Formula
C29H48O5
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[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O)O)C(C)C
InChI
InChI=1S/C29H48O5/c1-15(2)29(17(4)34-29)24(33)11-16(3)26-23(32)14-21-25-20(8-10-28(21,26)6)27(5)9-7-19(30)12-18(27)13-22(25)31/h15-21,23-26,30,32-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20+,21+,23+,24+,25-,26-,27+,28+,29+/m1/s1
InChIKey
LMEXMUVFAHENIM-HNGUWBBBSA-N
Compound name
(3S,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-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

476.3502 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.35748 211.3
[M+Na]+ 499.33942 214.5
[M-H]- 475.34292 214.4
[M+NH4]+ 494.38402 221.8
[M+K]+ 515.31336 211.8
[M+H-H2O]+ 459.34746 208.9
[M+HCOO]- 521.34840 208.1
[M+CH3COO]- 535.36405 239.6
[M+Na-2H]- 497.32487 205.1
[M]+ 476.34965 209.8
[M]- 476.35075 209.8
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.