CID 484184

Schembl7299914

Structural Information

Molecular Formula
C50H54N6O7
SMILES
CC(C)[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](C(C)C)NC(=O)OCC4=NC5=CC=CC=C5C=C4)NC(=O)OCC6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C50H54N6O7/c1-31(2)43(55-49(59)61-29-37-25-23-35-19-11-13-21-39(35)51-37)47(57)53-41(27-33-15-7-5-8-16-33)45-46(63-45)42(28-34-17-9-6-10-18-34)54-48(58)44(32(3)4)56-50(60)62-30-38-26-24-36-20-12-14-22-40(36)52-38/h5-26,31-32,41-46H,27-30H2,1-4H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)/t41-,42-,43-,44-,45-,46+/m0/s1
InChIKey
LMUSIMBNKMFCDF-KFKBEBLLSA-N
Compound name
quinolin-2-ylmethyl N-[(2S)-3-methyl-1-[[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-3-methyl-2-(quinolin-2-ylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

850.4054 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.41268 261.8
[M+Na]+ 873.39462 270.4
[M-H]- 849.39812 265.8
[M+NH4]+ 868.43922 267.2
[M+K]+ 889.36856 257.8
[M+H-H2O]+ 833.40266 239.1
[M+HCOO]- 895.40360 268.1
[M+CH3COO]- 909.41925 310.7
[M+Na-2H]- 871.38007 290.0
[M]+ 850.40485 309.3
[M]- 850.40595 309.3
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