CID 156908039

81644-35-1

Structural Information

Molecular Formula
C28H38O8
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC=C3[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)C
InChI
InChI=1S/C28H38O8/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-21(31)28(35)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18,20-22,30-31,33-35H,8,10-13H2,1-5H3/t16-,18-,20-,21-,22+,24-,25-,26-,27-,28+/m0/s1
InChIKey
IHIHXNCZVACPKN-WOONZQPCSA-N
Compound name
(2R)-2-[(1S)-1-hydroxy-1-[(4S,5S,6S,8R,9S,10R,13S,17S)-4,5,6,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

502.25668 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.26396 217.5
[M+Na]+ 525.24590 223.8
[M-H]- 501.24940 219.6
[M+NH4]+ 520.29050 232.5
[M+K]+ 541.21984 220.9
[M+H-H2O]+ 485.25394 213.6
[M+HCOO]- 547.25488 215.9
[M+CH3COO]- 561.27053 237.1
[M+Na-2H]- 523.23135 219.2
[M]+ 502.25613 215.2
[M]- 502.25723 215.2
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.