CID 495914

Nsc672672

Structural Information

Molecular Formula
C52H58N6O8
SMILES
CC(C)CC1C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)OCC5=CC=CC=C5)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C52H58N6O8/c1-35(2)29-43-47(59)53-28-27-42(48(60)56-44(30-36-15-7-3-8-16-36)50(62)57-45(49(61)55-43)31-37-17-9-4-10-18-37)54-51(63)46(58-52(64)66-34-40-21-13-6-14-22-40)32-38-23-25-41(26-24-38)65-33-39-19-11-5-12-20-39/h3-26,35,42-46H,27-34H2,1-2H3,(H,53,59)(H,54,63)(H,55,61)(H,56,60)(H,57,62)(H,58,64)
InChIKey
DSJIJQWNQZFVBL-UHFFFAOYSA-N
Compound name
benzyl N-[1-[[6,9-dibenzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.43164 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.43892 293.9
[M+Na]+ 917.42086 301.8
[M-H]- 893.42436 289.9
[M+NH4]+ 912.46546 294.8
[M+K]+ 933.39480 279.6
[M+H-H2O]+ 877.42890 261.7
[M+HCOO]- 939.42984 295.2
[M+CH3COO]- 953.44549 297.6
[M+Na-2H]- 915.40631 307.1
[M]+ 894.43109 322.1
[M]- 894.43219 322.1
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.