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]+ 521.27448 220.1
[M+Na]+ 543.25642 226.2
[M-H]- 519.25992 220.6
[M+NH4]+ 538.30102 235.5
[M+K]+ 559.23036 224.0
[M+H-H2O]+ 503.26446 217.4
[M+HCOO]- 565.26540 215.7
[M+CH3COO]- 579.28105 238.2
[M+Na-2H]- 541.24187 223.1
[M]+ 520.26665 217.5
[M]- 520.26775 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.