PubChemLite - Treprostinil bisphosphate (C23H36O11P2)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)OP(=O)(O)O)OP(=O)(O)O

InChI

InChI=1S/C23H36O11P2/c1-2-3-4-7-17(33-35(26,27)28)9-10-18-19-11-15-6-5-8-21(32-14-23(24)25)20(15)12-16(19)13-22(18)34-36(29,30)31/h5-6,8,16-19,22H,2-4,7,9-14H2,1H3,(H,24,25)(H2,26,27,28)(H2,29,30,31)/t16-,17-,18+,19-,22+/m0/s1

InChIKey

IERCXWVEMYXPMR-KSSXRGRSSA-N

Compound name

2-[[(1R,2R,3aS,9aS)-2-phosphonooxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic 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]+	551.18058	223.6
[M+Na]+	573.16252	221.4
[M-H]-	549.16602	217.6
[M+NH4]+	568.20712	228.5
[M+K]+	589.13646	222.1
[M+H-H2O]+	533.17056	213.8
[M+HCOO]-	595.17150	238.2
[M+CH3COO]-	609.18715	241.5
[M+Na-2H]-	571.14797	219.8
[M]+	550.17275	227.4
[M]-	550.17385	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.18058

223.6

[M+Na]+

573.16252

221.4

[M-H]-

549.16602

217.6

[M+NH4]+

568.20712

228.5

[M+K]+

589.13646

222.1

[M+H-H2O]+

533.17056

213.8

[M+HCOO]-

595.17150

238.2

[M+CH3COO]-

609.18715

241.5

[M+Na-2H]-

571.14797

219.8

[M]+

550.17275

227.4

[M]-

550.17385

227.4

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

Treprostinil bisphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe