CID 484202

Schembl7300475

Structural Information

Molecular Formula
C54H64N8O5
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCC)NC(=O)N(C)CC4=NC5=CC=CC=C5C=C4)NC(=O)N(C)CC6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C54H64N8O5/c1-5-7-25-45(59-53(65)61(3)35-41-31-29-39-23-15-17-27-43(39)55-41)51(63)57-47(33-37-19-11-9-12-20-37)49-50(67-49)48(34-38-21-13-10-14-22-38)58-52(64)46(26-8-6-2)60-54(66)62(4)36-42-32-30-40-24-16-18-28-44(40)56-42/h9-24,27-32,45-50H,5-8,25-26,33-36H2,1-4H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t45-,46-,47-,48-,49-,50+/m0/s1
InChIKey
AYMXBXXXWMGCCK-DHCZZTAPSA-N
Compound name
(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]-N-[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]hexanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

904.49994 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.50722 276.6
[M+Na]+ 927.48916 285.2
[M-H]- 903.49266 280.7
[M+NH4]+ 922.53376 282.3
[M+K]+ 943.46310 273.6
[M+H-H2O]+ 887.49720 253.7
[M+HCOO]- 949.49814 282.8
[M+CH3COO]- 963.51379 327.6
[M+Na-2H]- 925.47461 308.4
[M]+ 904.49939 327.9
[M]- 904.50049 327.9
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.