PubChemLite - Sepetaprost (C26H36F2O6)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)CCC[C@H]1CC[C@H]2[C@H](C[C@H]([C@@H]2/C=C/[C@H](COC3=C(C=CC(=C3)F)F)O)O)OC1

InChI

InChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1

InChIKey

BKVUSNOUTQMSBE-XCMGCKIWSA-N

Compound name

propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

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]+	483.25528	211.3
[M+Na]+	505.23722	211.5
[M-H]-	481.24072	213.8
[M+NH4]+	500.28182	218.3
[M+K]+	521.21116	212.9
[M+H-H2O]+	465.24526	203.9
[M+HCOO]-	527.24620	218.9
[M+CH3COO]-	541.26185	234.3
[M+Na-2H]-	503.22267	202.9
[M]+	482.24745	207.4
[M]-	482.24855	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.25528

211.3

[M+Na]+

505.23722

211.5

[M-H]-

481.24072

213.8

[M+NH4]+

500.28182

218.3

[M+K]+

521.21116

212.9

[M+H-H2O]+

465.24526

203.9

[M+HCOO]-

527.24620

218.9

[M+CH3COO]-

541.26185

234.3

[M+Na-2H]-

503.22267

202.9

[M]+

482.24745

207.4

[M]-

482.24855

207.4

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

Sepetaprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe