PubChemLite - Sf-1902 a5 (C34H61N5O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C

InChI

InChI=1S/C34H61N5O9/c1-9-11-12-13-14-15-16-26-22(6)34(47)39(8)25(17-20(3)4)31(44)37-28(21(5)10-2)33(46)36-24(19-40)30(43)38-29(23(7)41)32(45)35-18-27(42)48-26/h20-26,28-29,40-41H,9-19H2,1-8H3,(H,35,45)(H,36,46)(H,37,44)(H,38,43)

InChIKey

IPDAQEWYJLJGEJ-UHFFFAOYSA-N

Compound name

12-butan-2-yl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

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]+	684.45418	269.3
[M+Na]+	706.43612	270.6
[M-H]-	682.43962	257.5
[M+NH4]+	701.48072	265.3
[M+K]+	722.41006	248.3
[M+H-H2O]+	666.44416	243.6
[M+HCOO]-	728.44510	266.5
[M+CH3COO]-	742.46075	267.5
[M+Na-2H]-	704.42157	275.7
[M]+	683.44635	269.6
[M]-	683.44745	269.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.45418

269.3

[M+Na]+

706.43612

270.6

[M-H]-

682.43962

257.5

[M+NH4]+

701.48072

265.3

[M+K]+

722.41006

248.3

[M+H-H2O]+

666.44416

243.6

[M+HCOO]-

728.44510

266.5

[M+CH3COO]-

742.46075

267.5

[M+Na-2H]-

704.42157

275.7

[M]+

683.44635

269.6

[M]-

683.44745

269.6

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

Sf-1902 a5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe