CID 16680446

(2r)-4,5-dimethyl-2-[(1r)-1-[(4s,5s,6s,8s,9s,10r,13s,14s,17s)-4,5,6,17-tetrahydroxy-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

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=C[C@@H]5O)C)O)O)C)O)C
InChI
InChI=1S/C28H40O7/c1-14-12-20(35-24(32)15(14)2)16(3)27(33)11-9-18-17-13-23(31)28(34)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30-31,33-34H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23+,25+,26+,27+,28-/m1/s1
InChIKey
RGWWJKQOLUSAOK-LZXUJXKGSA-N
Compound name
(2R)-4,5-dimethyl-2-[(1R)-1-[(4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-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

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.28468 214.8
[M+Na]+ 511.26662 220.4
[M-H]- 487.27012 217.6
[M+NH4]+ 506.31122 230.9
[M+K]+ 527.24056 216.8
[M+H-H2O]+ 471.27466 210.0
[M+HCOO]- 533.27560 213.7
[M+CH3COO]- 547.29125 237.2
[M+Na-2H]- 509.25207 212.3
[M]+ 488.27685 210.6
[M]- 488.27795 210.6
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.