CID 484201

Schembl7303892

Structural Information

Molecular Formula
C52H60N8O5
SMILES
CCC[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](CCC)NC(=O)N(C)CC4=NC5=CC=CC=C5C=C4)NC(=O)N(C)CC6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C52H60N8O5/c1-5-17-43(57-51(63)59(3)33-39-29-27-37-23-13-15-25-41(37)53-39)49(61)55-45(31-35-19-9-7-10-20-35)47-48(65-47)46(32-36-21-11-8-12-22-36)56-50(62)44(18-6-2)58-52(64)60(4)34-40-30-28-38-24-14-16-26-42(38)54-40/h7-16,19-30,43-48H,5-6,17-18,31-34H2,1-4H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t43-,44-,45-,46-,47-,48+/m0/s1
InChIKey
LDEODIKTTKESNW-VJGXNZCUSA-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]pentanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

876.4687 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.47598 271.8
[M+Na]+ 899.45792 280.3
[M-H]- 875.46142 275.8
[M+NH4]+ 894.50252 277.5
[M+K]+ 915.43186 269.0
[M+H-H2O]+ 859.46596 249.0
[M+HCOO]- 921.46690 278.0
[M+CH3COO]- 935.48255 323.2
[M+Na-2H]- 897.44337 303.4
[M]+ 876.46815 323.1
[M]- 876.46925 323.1
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