PubChemLite - Chembl274533 (C58H102N8O12)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)CN3CCCN(CCN(CCCN(CC3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C58H102N8O12/c1-53(2,3)73-47(67)61-31-21-33-65(51(71)77-57(13,14)15)41-39-63(49(69)75-55(7,8)9)29-19-27-59(35-37-61)43-45-23-25-46(26-24-45)44-60-28-20-30-64(50(70)76-56(10,11)12)40-42-66(52(72)78-58(16,17)18)34-22-32-62(38-36-60)48(68)74-54(4,5)6/h23-26H,19-22,27-44H2,1-18H3

InChIKey

QFUXFQRXAFYLHV-UHFFFAOYSA-N

Compound name

tritert-butyl 11-[[4-[[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

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]+	1103.7690	336.4
[M+Na]+	1125.7509	341.5
[M-H]-	1101.7544	327.5
[M+NH4]+	1120.7955	332.2
[M+K]+	1141.7249	301.5
[M+H-H2O]+	1085.7590	297.9
[M+HCOO]-	1147.7599	332.1
[M+CH3COO]-	1161.7756	319.5
[M+Na-2H]-	1123.7364	333.4
[M]+	1102.7612	341.7
[M]-	1102.7622	341.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1103.7690

336.4

[M+Na]+

1125.7509

341.5

[M-H]-

1101.7544

327.5

[M+NH4]+

1120.7955

332.2

[M+K]+

1141.7249

301.5

[M+H-H2O]+

1085.7590

297.9

[M+HCOO]-

1147.7599

332.1

[M+CH3COO]-

1161.7756

319.5

[M+Na-2H]-

1123.7364

333.4

[M]+

1102.7612

341.7

[M]-

1102.7622

341.7

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

Chembl274533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe