CID 171117826

Kotschyanoside d

Structural Information

Molecular Formula
C35H58O11
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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)O)C(C)C
InChI
InChI=1S/C35H58O11/c1-15(2)35(17(4)46-35)24(38)11-16(3)26-22(37)13-20-25-19(8-10-34(20,26)6)33(5)9-7-18(12-21(33)27(39)29(25)41)44-32-31(43)30(42)28(40)23(14-36)45-32/h15-28,30-32,36-40,42-43H,7-14H2,1-6H3/t16-,17-,18+,19+,20+,21-,22+,23-,24+,25-,26-,27-,28-,30+,31-,32-,33-,34+,35+/m1/s1
InChIKey
PMPZWMLJIOVXJA-QXEURWOISA-N
Compound name
(3S,5S,6R,8R,9S,10R,13S,14S,16S,17S)-6,16-dihydroxy-17-[(2R,4S)-4-hydroxy-4-[(2R,3R)-3-methyl-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

654.3979 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.40518 235.6
[M+Na]+ 677.38712 240.4
[M-H]- 653.39062 233.1
[M+NH4]+ 672.43172 237.2
[M+K]+ 693.36106 235.7
[M+H-H2O]+ 637.39516 223.3
[M+HCOO]- 699.39610 239.2
[M+CH3COO]- 713.41175 269.1
[M+Na-2H]- 675.37257 258.9
[M]+ 654.39735 242.2
[M]- 654.39845 242.2
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.