CID 499368

Nsc672671

Structural Information

Molecular Formula
C37H46N6O6
SMILES
CC(C)CC1C(=O)NCCC(C(=O)NC(C(=O)NC(NC1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C37H46N6O6/c1-23(2)19-28-33(45)39-18-17-30(40-35(47)29(38)20-26-13-15-27(44)16-14-26)36(48)41-31(21-24-9-5-3-6-10-24)37(49)43-32(42-34(28)46)22-25-11-7-4-8-12-25/h3-16,23,28-32,44H,17-22,38H2,1-2H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)(H,43,49)
InChIKey
BUVMDQSPTWIZGE-UHFFFAOYSA-N
Compound name
2-amino-N-[2,5-dibenzyl-13-(2-methylpropyl)-4,7,12,14-tetraoxo-1,3,6,11-tetrazacyclotetradec-8-yl]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.3479 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.35518 254.0
[M+Na]+ 693.33712 250.3
[M-H]- 669.34062 251.9
[M+NH4]+ 688.38172 239.9
[M+K]+ 709.31106 243.5
[M+H-H2O]+ 653.34516 244.7
[M+HCOO]- 715.34610 252.8
[M+CH3COO]- 729.36175 266.7
[M+Na-2H]- 691.32257 243.6
[M]+ 670.34735 238.5
[M]- 670.34845 238.5
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.