CID 11191229

Px-867

Structural Information

Molecular Formula
C27H33NO8
SMILES
CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C\N5CCCC5)/C4=C(C3=O)O)COC)C)C
InChI
InChI=1S/C27H33NO8/c1-14(29)35-17-11-26(2)16(7-8-18(26)30)20-22(17)27(3)19(13-34-4)36-25(33)15(12-28-9-5-6-10-28)21(27)24(32)23(20)31/h12,16-17,19,32H,5-11,13H2,1-4H3/b15-12-/t16-,17+,19+,26-,27-/m0/s1
InChIKey
JUSZLIOETSSZJM-WQVKNQJISA-N
Compound name
[(3aR,6Z,9S,9aR,10R,11aS)-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-6-(pyrrolidin-1-ylmethylidene)-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

499.2206 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.22788 216.6
[M+Na]+ 522.20982 222.8
[M+NH4]+ 517.25442 223.1
[M+K]+ 538.18376 219.3
[M-H]- 498.21332 217.2
[M+Na-2H]- 520.19527 213.9
[M]+ 499.22005 217.3
[M]- 499.22115 217.3
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

patents stripe