CID 484207

Schembl7303578

Structural Information

Molecular Formula
C50H50N10O5
SMILES
CN(CC1=NC2=CC=CC=C2C=C1)C(=O)N[C@@H](CC#N)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H]4[C@H](O4)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC#N)NC(=O)N(C)CC6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C50H50N10O5/c1-59(31-37-23-21-35-17-9-11-19-39(35)53-37)49(63)57-41(25-27-51)47(61)55-43(29-33-13-5-3-6-14-33)45-46(65-45)44(30-34-15-7-4-8-16-34)56-48(62)42(26-28-52)58-50(64)60(2)32-38-24-22-36-18-10-12-20-40(36)54-38/h3-24,41-46H,25-26,29-32H2,1-2H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t41-,42-,43-,44-,45-,46+/m0/s1
InChIKey
FNDIYMIUPRNQDT-KFKBEBLLSA-N
Compound name
(2S)-3-cyano-N-[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-3-cyano-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]propanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

870.39655 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.40383 300.0
[M+Na]+ 893.38577 303.2
[M-H]- 869.38927 294.1
[M+NH4]+ 888.43037 300.7
[M+K]+ 909.35971 295.8
[M+H-H2O]+ 853.39381 282.6
[M+HCOO]- 915.39475 300.8
[M+CH3COO]- 929.41040 302.1
[M+Na-2H]- 891.37122 317.9
[M]+ 870.39600 330.4
[M]- 870.39710 330.4
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