PubChemLite - Schembl10039967 (C34H50N4O8)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=CC(=C(C=C1)OC(=O)CN(C)C)OC(=O)CN(C)C)[C@@H](C)CC2=CC(=C(C=C2)OC(=O)CN(C)C)OC(=O)CN(C)C

InChI

InChI=1S/C34H50N4O8/c1-23(15-25-11-13-27(43-31(39)19-35(3)4)29(17-25)45-33(41)21-37(7)8)24(2)16-26-12-14-28(44-32(40)20-36(5)6)30(18-26)46-34(42)22-38(9)10/h11-14,17-18,23-24H,15-16,19-22H2,1-10H3/t23-,24+

InChIKey

GMYCFOWTCMWAGK-PSWAGMNNSA-N

Compound name

[4-[(2S,3R)-4-[3,4-bis[[2-(dimethylamino)acetyl]oxy]phenyl]-2,3-dimethylbutyl]-2-[2-(dimethylamino)acetyl]oxyphenyl] 2-(dimethylamino)acetate

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]+	643.37013	248.9
[M+Na]+	665.35207	270.1
[M-H]-	641.35557	264.3
[M+NH4]+	660.39667	273.7
[M+K]+	681.32601	263.1
[M+H-H2O]+	625.36011	248.0
[M+HCOO]-	687.36105	249.2
[M+CH3COO]-	701.37670	293.1
[M+Na-2H]-	663.33752	244.2
[M]+	642.36230	247.6
[M]-	642.36340	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.37013

248.9

[M+Na]+

665.35207

270.1

[M-H]-

641.35557

264.3

[M+NH4]+

660.39667

273.7

[M+K]+

681.32601

263.1

[M+H-H2O]+

625.36011

248.0

[M+HCOO]-

687.36105

249.2

[M+CH3COO]-

701.37670

293.1

[M+Na-2H]-

663.33752

244.2

[M]+

642.36230

247.6

[M]-

642.36340

247.6

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

Schembl10039967

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe