PubChemLite - Gr 63799x (C34H37NO8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H](C1=O)CC/C=C\CCC(=O)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)OCC(COC4=CC=CC=C4)O)O

InChI

InChI=1S/C34H37NO8/c36-26(22-41-27-13-7-4-8-14-27)23-42-33-29(30(37)21-31(33)38)15-9-1-2-10-16-32(39)43-28-19-17-25(18-20-28)35-34(40)24-11-5-3-6-12-24/h1-8,11-14,17-20,26,29,31,33,36,38H,9-10,15-16,21-23H2,(H,35,40)/b2-1-/t26?,29-,31+,33+/m0/s1

InChIKey

QQTQLHVRUZWVQZ-WYFSZTNASA-N

Compound name

(4-benzamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-4-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]+	588.25918	244.7
[M+Na]+	610.24112	252.4
[M+NH4]+	605.28572	246.4
[M+K]+	626.21506	248.4
[M-H]-	586.24462	248.3
[M+Na-2H]-	608.22657	248.6
[M]+	587.25135	246.2
[M]-	587.25245	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.25918

244.7

[M+Na]+

610.24112

252.4

[M+NH4]+

605.28572

246.4

[M+K]+

626.21506

248.4

[M-H]-

586.24462

248.3

[M+Na-2H]-

608.22657

248.6

[M]+

587.25135

246.2

[M]-

587.25245

246.2

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

Gr 63799x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe