CID 119959

28439-53-4

Structural Information

Molecular Formula
C24H36O7
SMILES
C[C@@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4([C@@]1(CC(=O)CC4)O)C)O)C)(C(=O)COC(=O)C)O
InChI
InChI=1S/C24H36O7/c1-13-9-16-17-6-8-23(29,19(28)12-31-14(2)25)22(17,4)11-18(27)20(16)21(3)7-5-15(26)10-24(13,21)30/h13,16-18,20,27,29-30H,5-12H2,1-4H3/t13-,16+,17+,18+,20-,21-,22+,23+,24+/m1/s1
InChIKey
SKQZWXHBCDJNNV-OMDNDWLBSA-N
Compound name
[2-oxo-2-[(5S,6R,8S,9S,10R,11S,13S,14S,17R)-5,11,17-trihydroxy-6,10,13-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.2461 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.25338 201.9
[M+Na]+ 459.23532 206.7
[M-H]- 435.23882 201.8
[M+NH4]+ 454.27992 221.8
[M+K]+ 475.20926 202.9
[M+H-H2O]+ 419.24336 199.0
[M+HCOO]- 481.24430 204.0
[M+CH3COO]- 495.25995 225.7
[M+Na-2H]- 457.22077 200.8
[M]+ 436.24555 198.6
[M]- 436.24665 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.