CID 10818123

Z-tic-gser-tic-z

Structural Information

Molecular Formula
C38H38N4O7
SMILES
C1[C@H](N(CC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C(=O)NC(CO)NC(=O)[C@@H]4CC5=CC=CC=C5CN4C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C38H38N4O7/c43-23-34(39-35(44)32-19-28-15-7-9-17-30(28)21-41(32)37(46)48-24-26-11-3-1-4-12-26)40-36(45)33-20-29-16-8-10-18-31(29)22-42(33)38(47)49-25-27-13-5-2-6-14-27/h1-18,32-34,43H,19-25H2,(H,39,44)(H,40,45)/t32-,33-/m0/s1
InChIKey
DNODNOQMJMQAPZ-LQJZCPKCSA-N
Compound name
benzyl (3S)-3-[[2-hydroxy-1-[[(3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.27405 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.28133 246.2
[M+Na]+ 685.26327 241.2
[M-H]- 661.26677 252.5
[M+NH4]+ 680.30787 240.7
[M+K]+ 701.23721 238.4
[M+H-H2O]+ 645.27131 231.2
[M+HCOO]- 707.27225 252.2
[M+CH3COO]- 721.28790 272.4
[M+Na-2H]- 683.24872 244.6
[M]+ 662.27350 241.9
[M]- 662.27460 241.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.