CID 495902

Nsc672429

Structural Information

Molecular Formula
C45H52N6O8
SMILES
CC(C)CC1C(=O)NC(NC(=O)C(NC(=O)C(CCC(=O)N1)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C45H52N6O8/c1-29(2)24-36-43(56)50-39(27-31-14-8-4-9-15-31)51-44(57)37(25-30-12-6-3-7-13-30)48-41(54)35(22-23-40(53)46-36)47-42(55)38(26-32-18-20-34(52)21-19-32)49-45(58)59-28-33-16-10-5-11-17-33/h3-21,29,35-39,52H,22-28H2,1-2H3,(H,46,53)(H,47,55)(H,48,54)(H,49,58)(H,50,56)(H,51,57)
InChIKey
PZWXDQGRHBKQCT-UHFFFAOYSA-N
Compound name
benzyl N-[1-[[2,5-dibenzyl-13-(2-methylpropyl)-4,7,11,14-tetraoxo-1,3,6,12-tetrazacyclotetradec-8-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.38464 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.39192 282.9
[M+Na]+ 827.37386 289.3
[M-H]- 803.37736 277.3
[M+NH4]+ 822.41846 282.9
[M+K]+ 843.34780 268.3
[M+H-H2O]+ 787.38190 251.3
[M+HCOO]- 849.38284 283.5
[M+CH3COO]- 863.39849 286.2
[M+Na-2H]- 825.35931 295.2
[M]+ 804.38409 306.6
[M]- 804.38519 306.6
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.