CID 484190

Schembl7297072

Structural Information

Molecular Formula
C48H50N6O7
SMILES
CC[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](CC)NC(=O)OCC4=NC5=CC=CC=C5C=C4)NC(=O)OCC6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C48H50N6O7/c1-3-37(53-47(57)59-29-35-25-23-33-19-11-13-21-39(33)49-35)45(55)51-41(27-31-15-7-5-8-16-31)43-44(61-43)42(28-32-17-9-6-10-18-32)52-46(56)38(4-2)54-48(58)60-30-36-26-24-34-20-12-14-22-40(34)50-36/h5-26,37-38,41-44H,3-4,27-30H2,1-2H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t37-,38-,41-,42-,43-,44+/m0/s1
InChIKey
CUUNBFLHWHEOMH-DNHFCUFVSA-N
Compound name
quinolin-2-ylmethyl N-[(2S)-1-oxo-1-[[(1S)-2-phenyl-1-[(2R,3S)-3-[(1S)-2-phenyl-1-[[(2S)-2-(quinolin-2-ylmethoxycarbonylamino)butanoyl]amino]ethyl]oxiran-2-yl]ethyl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

822.3741 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.38138 265.4
[M+Na]+ 845.36332 259.3
[M-H]- 821.36682 275.5
[M+NH4]+ 840.40792 249.1
[M+K]+ 861.33726 258.8
[M+H-H2O]+ 805.37136 252.3
[M+HCOO]- 867.37230 275.9
[M+CH3COO]- 881.38795 304.7
[M+Na-2H]- 843.34877 283.0
[M]+ 822.37355 270.5
[M]- 822.37465 270.5
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

patents stripe