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

3
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

patents stripe