PubChemLite - Pseudomonate c (C26H44O8)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O

InChI

InChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+/t19-,20+,21+,22+,25-,26+/m1/s1

InChIKey

KKMHFUKZHJOMJL-WZLBZGCNSA-N

Compound name

9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic 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]+	485.31090	220.3
[M+Na]+	507.29284	224.1
[M+NH4]+	502.33744	222.3
[M+K]+	523.26678	221.2
[M-H]-	483.29634	218.6
[M+Na-2H]-	505.27829	213.0
[M]+	484.30307	221.1
[M]-	484.30417	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.31090

220.3

[M+Na]+

507.29284

224.1

[M+NH4]+

502.33744

222.3

[M+K]+

523.26678

221.2

[M-H]-

483.29634

218.6

[M+Na-2H]-

505.27829

213.0

[M]+

484.30307

221.1

[M]-

484.30417

221.1

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

Pseudomonate c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe