CID 165368644

Chebi:193035

Structural Information

Molecular Formula
C28H40O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)CO
InChI
InChI=1S/C28H40O7/c1-15-12-21(35-24(32)18(15)14-29)16(2)27(33)11-8-19-17-13-23(31)28(34)9-5-6-22(30)26(28,4)20(17)7-10-25(19,27)3/h5-6,16-17,19-21,23,29,31,33-34H,7-14H2,1-4H3/t16-,17+,19+,20+,21-,23-,25+,26+,27+,28+/m1/s1
InChIKey
DDFLYRZLCDGOEF-GOASYUQISA-N
Compound name
(2R)-5-(hydroxymethyl)-4-methyl-2-[(1R)-1-[(5R,6R,8S,9S,10R,13S,14S,17S)-5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.2774 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.28468 215.9
[M+Na]+ 511.26662 220.7
[M-H]- 487.27012 218.4
[M+NH4]+ 506.31122 231.7
[M+K]+ 527.24056 216.9
[M+H-H2O]+ 471.27466 210.6
[M+HCOO]- 533.27560 214.8
[M+CH3COO]- 547.29125 235.7
[M+Na-2H]- 509.25207 213.7
[M]+ 488.27685 211.2
[M]- 488.27795 211.2
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.