CID 471515

Chembl387008

Structural Information

Molecular Formula
C58H98N8O14
SMILES
CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)C2=CC=C(C=C2)C(=O)N3CCCN(CCN(CCCN(CC3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C58H98N8O14/c1-53(2,3)75-47(69)61-31-21-33-65(51(73)79-57(13,14)15)41-39-63(49(71)77-55(7,8)9)29-19-27-59(35-37-61)45(67)43-23-25-44(26-24-43)46(68)60-28-20-30-64(50(72)78-56(10,11)12)40-42-66(52(74)80-58(16,17)18)34-22-32-62(38-36-60)48(70)76-54(4,5)6/h23-26H,19-22,27-42H2,1-18H3
InChIKey
QPIZXGDSPHXJFM-UHFFFAOYSA-N
Compound name
tritert-butyl 11-[4-[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]benzoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1130.7202 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.7275 329.4
[M+Na]+ 1153.7094 333.3
[M-H]- 1129.7129 322.1
[M+NH4]+ 1148.7540 325.4
[M+K]+ 1169.6834 293.7
[M+H-H2O]+ 1113.7175 291.0
[M+HCOO]- 1175.7184 325.4
[M+CH3COO]- 1189.7341 321.5
[M+Na-2H]- 1151.6949 328.5
[M]+ 1130.7197 336.4
[M]- 1130.7207 336.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.