CID 5311181

Iloprost

Structural Information

Molecular Formula
C22H32O4
SMILES
CC#CCC(C)[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/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
InChIKey
HIFJCPQKFCZDDL-ACWOEMLNSA-N
Compound name
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2207
References

20107
Patents

360.23007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 187.5
[M+Na]+ 383.21929 191.4
[M+NH4]+ 378.26389 188.2
[M+K]+ 399.19323 187.3
[M-H]- 359.22279 176.6
[M+Na-2H]- 381.20474 180.7
[M]+ 360.22952 183.4
[M]- 360.23062 183.4
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