CID 11828024

Pyripyropene a

Structural Information

Molecular Formula
C31H37NO10
SMILES
CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C
InChI
InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1
InChIKey
PMMQOFWSZRQWEV-RVTXXDJVSA-N
Compound name
[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

367
Patents

583.24176 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.24904 232.4
[M+Na]+ 606.23098 237.4
[M-H]- 582.23448 238.4
[M+NH4]+ 601.27558 239.0
[M+K]+ 622.20492 240.0
[M+H-H2O]+ 566.23902 221.8
[M+HCOO]- 628.23996 234.7
[M+CH3COO]- 642.25561 258.6
[M+Na-2H]- 604.21643 233.1
[M]+ 583.24121 238.7
[M]- 583.24231 238.7
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