Carboprost methyl (C22H38O5)

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)OC)O)O)O

InChI

InChI=1S/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6,8,13,15,17-20,23-24,26H,4-5,7,9-12,14,16H2,1-3H3/b8-6-,15-13+/t17-,18-,19+,20-,22+/m1/s1

InChIKey

QQCOAAFKJZXJFP-XAYIDPIISA-N

Compound name

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

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]+	383.279176	199.6
[M+Na]+	405.261118	201.5
[M-H]-	381.264624	197.2
[M+NH4]+	400.305723	211.6
[M+K]+	421.235058	196.5
[M+H-H2O]+	365.269160	194.1
[M+HCOO]-	427.270101	212.1
[M+CH3COO]-	441.285751	214.2
[M+Na-2H]-	403.246566	193.9
[M]+	382.27135142	201.3
[M]-	382.27244858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.279176

199.6

[M+Na]+

405.261118

201.5

[M-H]-

381.264624

197.2

[M+NH4]+

400.305723

211.6

[M+K]+

421.235058

196.5

[M+H-H2O]+

365.269160

194.1

[M+HCOO]-

427.270101

212.1

[M+CH3COO]-

441.285751

214.2

[M+Na-2H]-

403.246566

193.9

[M]+

382.27135142

201.3

[M]-

382.27244858

201.3

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

Carboprost methyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe