CID 471517

Chembl262546

Structural Information

Molecular Formula
C55H100N8O14
SMILES
CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CCCC(=O)N2CCCN(CCN(CCCN(CC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C55H100N8O14/c1-50(2,3)72-44(66)58-30-22-32-62(48(70)76-54(13,14)15)40-38-60(46(68)74-52(7,8)9)28-20-26-56(34-36-58)42(64)24-19-25-43(65)57-27-21-29-61(47(69)75-53(10,11)12)39-41-63(49(71)77-55(16,17)18)33-23-31-59(37-35-57)45(67)73-51(4,5)6/h19-41H2,1-18H3
InChIKey
NJSJYYQXAVLSIO-UHFFFAOYSA-N
Compound name
tritert-butyl 11-[5-oxo-5-[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1096.7358 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.7431 327.9
[M+Na]+ 1119.7250 330.2
[M-H]- 1095.7285 319.2
[M+NH4]+ 1114.7696 322.9
[M+K]+ 1135.6990 291.3
[M+H-H2O]+ 1079.7331 290.2
[M+HCOO]- 1141.7340 322.9
[M+CH3COO]- 1155.7497 316.3
[M+Na-2H]- 1117.7105 325.9
[M]+ 1096.7353 330.1
[M]- 1096.7363 330.1
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.