CID 496597

Nsc694878

Structural Information

Molecular Formula
C42H54N6O9
SMILES
COC(=O)C(CC1=CC=CC=C1)NC(=O)N2CCCN(CCCN(CCC2)C(=O)NC(CC3=CC=CC=C3)C(=O)OC)C(=O)NC(CC4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C42H54N6O9/c1-55-37(49)34(28-31-16-7-4-8-17-31)43-40(52)46-22-13-24-47(41(53)44-35(38(50)56-2)29-32-18-9-5-10-19-32)26-15-27-48(25-14-23-46)42(54)45-36(39(51)57-3)30-33-20-11-6-12-21-33/h4-12,16-21,34-36H,13-15,22-30H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)
InChIKey
NIWBXDMHXFUIER-UHFFFAOYSA-N
Compound name
methyl 2-[[5,9-bis[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-1,5,9-triazacyclododecane-1-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.3952 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.40248 262.1
[M+Na]+ 809.38442 250.7
[M-H]- 785.38792 264.7
[M+NH4]+ 804.42902 246.2
[M+K]+ 825.35836 253.6
[M+H-H2O]+ 769.39246 251.6
[M+HCOO]- 831.39340 265.8
[M+CH3COO]- 845.40905 290.2
[M+Na-2H]- 807.36987 308.9
[M]+ 786.39465 255.6
[M]- 786.39575 255.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.