CID 484198

Schembl7305087

Structural Information

Molecular Formula
C50H56N8O5
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)N(C)CC4=NC5=CC=CC=C5C=C4)NC(=O)N(C)CC6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C50H56N8O5/c1-5-39(55-49(61)57(3)31-37-27-25-35-21-13-15-23-41(35)51-37)47(59)53-43(29-33-17-9-7-10-18-33)45-46(63-45)44(30-34-19-11-8-12-20-34)54-48(60)40(6-2)56-50(62)58(4)32-38-28-26-36-22-14-16-24-42(36)52-38/h7-28,39-40,43-46H,5-6,29-32H2,1-4H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)/t39-,40-,43-,44-,45-,46+/m0/s1
InChIKey
PBHOPVGITGFTMO-TWSVJHTRSA-N
Compound name
(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]-N-[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

848.4374 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.44468 266.9
[M+Na]+ 871.42662 275.4
[M-H]- 847.43012 270.9
[M+NH4]+ 866.47122 272.6
[M+K]+ 887.40056 264.3
[M+H-H2O]+ 831.43466 244.2
[M+HCOO]- 893.43560 273.3
[M+CH3COO]- 907.45125 318.8
[M+Na-2H]- 869.41207 298.4
[M]+ 848.43685 318.3
[M]- 848.43795 318.3
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