CID 5283254

10s,11r-epoxy-punaglandin 3

Structural Information

Molecular Formula
C25H33ClO9
SMILES
CC/C=C\C/C=C\C[C@]\1([C@@H]2[C@@](O2)(C(=O)/C1=C/[C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl)O
InChI
InChI=1S/C25H33ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h6-7,9-10,15,19-20,23,31H,5,8,11-14H2,1-4H3/b7-6-,10-9-,18-15-/t19-,20-,23+,24-,25-/m0/s1
InChIKey
ZXSDFJZDMJBPKR-OHUDOUDKSA-N
Compound name
methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(1S,4S,5R)-1-chloro-4-hydroxy-4-[(2Z,5Z)-octa-2,5-dienyl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-ylidene]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.18134 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.18862 211.3
[M+Na]+ 535.17056 217.2
[M-H]- 511.17406 214.3
[M+NH4]+ 530.21516 218.9
[M+K]+ 551.14450 213.1
[M+H-H2O]+ 495.17860 210.6
[M+HCOO]- 557.17954 218.7
[M+CH3COO]- 571.19519 237.8
[M+Na-2H]- 533.15601 207.5
[M]+ 512.18079 226.4
[M]- 512.18189 226.4
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.