CID 333470

Withaperuvin

Structural Information

Molecular Formula
C28H40O9
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)C)O)O)O)C
InChI
InChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-20(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3/t16-,17+,19-,20-,21+,23-,24-,25-,26+,27-,28+/m0/s1
InChIKey
XLUKITCTLVOOAW-VQDSAXESSA-N
Compound name
(2R)-2-[(1S)-1-hydroxy-1-[(4S,5S,6S,8R,9S,10R,13S,14R,17S)-4,5,6,14,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.2672 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.274476 220.1
[M+Na]+ 543.256418 226.2
[M-H]- 519.259924 220.6
[M+NH4]+ 538.301023 235.5
[M+K]+ 559.230358 224.0
[M+H-H2O]+ 503.264460 217.4
[M+HCOO]- 565.265401 215.7
[M+CH3COO]- 579.281051 238.2
[M+Na-2H]- 541.241866 223.1
[M]+ 520.26665142 217.5
[M]- 520.26774858 217.5
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

No patent data available for this compound.