CID 15954094

Schembl7304710

Structural Information

Molecular Formula
C52H58N6O7
SMILES
CC[C@H](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@@H](C)CC)NC(=O)OCC4=NC5=CC=CC=C5C=C4)NC(=O)OCC6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C52H58N6O7/c1-5-33(3)45(57-51(61)63-31-39-27-25-37-21-13-15-23-41(37)53-39)49(59)55-43(29-35-17-9-7-10-18-35)47-48(65-47)44(30-36-19-11-8-12-20-36)56-50(60)46(34(4)6-2)58-52(62)64-32-40-28-26-38-22-14-16-24-42(38)54-40/h7-28,33-34,43-48H,5-6,29-32H2,1-4H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)/t33-,34-,43-,44-,45-,46-,47-,48+/m0/s1
InChIKey
VJMPWALUPJIOLY-PYZMATMOSA-N
Compound name
quinolin-2-ylmethyl N-[(2S,3S)-3-methyl-1-[[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S,3S)-3-methyl-2-(quinolin-2-ylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

878.4367 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.44398 266.7
[M+Na]+ 901.42592 275.3
[M-H]- 877.42942 270.8
[M+NH4]+ 896.47052 272.1
[M+K]+ 917.39986 262.5
[M+H-H2O]+ 861.43396 243.8
[M+HCOO]- 923.43490 272.9
[M+CH3COO]- 937.45055 315.1
[M+Na-2H]- 899.41137 295.1
[M]+ 878.43615 314.2
[M]- 878.43725 314.2
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.