CID 397619

5-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(5-hydroxy-3,3-dimethyl-5-oxo-pentanoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-3,3-dimethyl-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C44H70O8
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)CC(=O)O)C)COC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C44H70O8/c1-27(2)28-14-19-44(26-51-35(49)24-38(3,4)22-33(45)46)21-20-42(10)29(37(28)44)12-13-31-41(9)17-16-32(40(7,8)30(41)15-18-43(31,42)11)52-36(50)25-39(5,6)23-34(47)48/h28-32,37H,1,12-26H2,2-11H3,(H,45,46)(H,47,48)/t28-,29+,30-,31+,32-,37+,41-,42+,43+,44+/m0/s1
InChIKey
MPCSQAWQRMXLDD-XQGDTMAASA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxy-3,3-dimethylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

726.5071 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.51438 266.5
[M+Na]+ 749.49632 263.0
[M-H]- 725.49982 262.9
[M+NH4]+ 744.54092 276.7
[M+K]+ 765.47026 261.6
[M+H-H2O]+ 709.50436 264.7
[M+HCOO]- 771.50530 254.2
[M+CH3COO]- 785.52095 283.9
[M+Na-2H]- 747.48177 262.3
[M]+ 726.50655 265.1
[M]- 726.50765 265.1
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