CID 45050660

Sarnovid acetate

Structural Information

Molecular Formula
C36H52O12
SMILES
CC1[C@@H](C([C@H](C(O1)OC2CCC3(C(C2)CCC4C3[C@@H](CC5(C4(CCC5C6=CC(=O)OC6)O)C)OC(=O)C)C)OC(=O)C)OC)OC(=O)C
InChI
InChI=1S/C36H52O12/c1-18-30(46-20(3)38)31(42-7)32(47-21(4)39)33(44-18)48-24-10-12-34(5)23(15-24)8-9-26-29(34)27(45-19(2)37)16-35(6)25(11-13-36(26,35)41)22-14-28(40)43-17-22/h14,18,23-27,29-33,41H,8-13,15-17H2,1-7H3/t18?,23?,24?,25?,26?,27-,29?,30+,31?,32-,33?,34?,35?,36?/m1/s1
InChIKey
YPNKFZBWKYXERF-TWUJQZQFSA-N
Compound name
[(11R)-3-[(3R,5S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.3459 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.35318 247.8
[M+Na]+ 699.33512 246.8
[M-H]- 675.33862 255.5
[M+NH4]+ 694.37972 255.1
[M+K]+ 715.30906 249.9
[M+H-H2O]+ 659.34316 244.3
[M+HCOO]- 721.34410 244.1
[M+CH3COO]- 735.35975 275.3
[M+Na-2H]- 697.32057 239.8
[M]+ 676.34535 250.0
[M]- 676.34645 250.0
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.