CID 373031

Nsc648864

Structural Information

Molecular Formula
C30H44N4O4
SMILES
CC1(CNCC(C(=O)NC(CNCC(C(=O)N1)(C)OCC2=CC=CC=C2)(C)C)(C)OCC3=CC=CC=C3)C
InChI
InChI=1S/C30H44N4O4/c1-27(2)19-31-21-30(6,38-18-24-15-11-8-12-16-24)26(36)34-28(3,4)20-32-22-29(5,25(35)33-27)37-17-23-13-9-7-10-14-23/h7-16,31-32H,17-22H2,1-6H3,(H,33,35)(H,34,36)
InChIKey
JSBUWPSHJRQPDC-UHFFFAOYSA-N
Compound name
3,3,6,10,10,13-hexamethyl-6,13-bis(phenylmethoxy)-1,4,8,11-tetrazacyclotetradecane-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.33624 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.34352 228.7
[M+Na]+ 547.32546 232.2
[M-H]- 523.32896 225.8
[M+NH4]+ 542.37006 231.0
[M+K]+ 563.29940 226.7
[M+H-H2O]+ 507.33350 220.9
[M+HCOO]- 569.33444 231.1
[M+CH3COO]- 583.35009 230.0
[M+Na-2H]- 545.31091 226.7
[M]+ 524.33569 219.1
[M]- 524.33679 219.1
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.