CID 6436393

Carboprostacyclin

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O
InChI
InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7+/t16-,17-,18+,19-,20+/m0/s1
InChIKey
XZFRIPGNUQRGPI-WBQKLGIQSA-N
Compound name
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

160
References

2527
Patents

350.2457 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 194.0
[M+Na]+ 373.23492 195.7
[M-H]- 349.23842 192.4
[M+NH4]+ 368.27952 209.5
[M+K]+ 389.20886 189.9
[M+H-H2O]+ 333.24296 189.1
[M+HCOO]- 395.24390 206.0
[M+CH3COO]- 409.25955 208.3
[M+Na-2H]- 371.22037 185.9
[M]+ 350.24515 191.7
[M]- 350.24625 191.7
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.