Carboprost (C21H36O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O

InChI

InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1

InChIKey

DLJKPYFALUEJCK-IIELGFQLSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	369.263576	195.4
[M+Na]+	391.245518	197.2
[M-H]-	367.249024	191.7
[M+NH4]+	386.290123	207.1
[M+K]+	407.219458	191.6
[M+H-H2O]+	351.253560	190.2
[M+HCOO]-	413.254501	206.6
[M+CH3COO]-	427.270151	209.6
[M+Na-2H]-	389.230966	189.7
[M]+	368.25575142	194.9
[M]-	368.25684858	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.263576

195.4

[M+Na]+

391.245518

197.2

[M-H]-

367.249024

191.7

[M+NH4]+

386.290123

207.1

[M+K]+

407.219458

191.6

[M+H-H2O]+

351.253560

190.2

[M+HCOO]-

413.254501

206.6

[M+CH3COO]-

427.270151

209.6

[M+Na-2H]-

389.230966

189.7

[M]+

368.25575142

194.9

[M]-

368.25684858

194.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carboprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe