CID 25022981

(z,5r,6s)-6-[(3ar,6r,7r,9br)-6-(acetoxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-6-(3-methoxy-3-oxo-propyl)-3a,9b-dimethyl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-5-acetoxy-2-methyl-hept-2-enoic acid

Structural Information

Molecular Formula
C35H54O9
SMILES
C[C@@H](C1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@@]3(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C)[C@@H](C/C=C(/C)\C(=O)O)OC(=O)C
InChI
InChI=1S/C35H54O9/c1-21(31(39)40)10-12-28(44-24(4)37)22(2)25-14-17-34(8)26-11-13-29(32(5,6)41)35(20-43-23(3)36,19-16-30(38)42-9)27(26)15-18-33(25,34)7/h10,22,25,28-29,41H,11-20H2,1-9H3,(H,39,40)/b21-10-/t22-,25?,28+,29-,33+,34-,35-/m0/s1
InChIKey
NAIJFFZGPGRMSV-BAAVCVQTSA-N
Compound name
(Z,5R,6S)-6-[(3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-5-acetyloxy-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.3768 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.38408 243.7
[M+Na]+ 641.36602 241.8
[M-H]- 617.36952 241.9
[M+NH4]+ 636.41062 253.2
[M+K]+ 657.33996 242.3
[M+H-H2O]+ 601.37406 242.7
[M+HCOO]- 663.37500 243.0
[M+CH3COO]- 677.39065 262.3
[M+Na-2H]- 639.35147 236.5
[M]+ 618.37625 247.9
[M]- 618.37735 247.9
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.