CID 484208

Schembl7308111

Structural Information

Molecular Formula
C42H52N8O5
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=CC=CC=N4)NC(=O)N(C)CC5=CC=CC=N5
InChI
InChI=1S/C42H52N8O5/c1-5-33(47-41(53)49(3)27-31-21-13-15-23-43-31)39(51)45-35(25-29-17-9-7-10-18-29)37-38(55-37)36(26-30-19-11-8-12-20-30)46-40(52)34(6-2)48-42(54)50(4)28-32-22-14-16-24-44-32/h7-24,33-38H,5-6,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
NNRCCATWWIWWCG-RHIIWVEJSA-N
Compound name
(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-N-[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-2-[[methyl(pyridin-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

3
Patents

748.40607 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.41335 259.8
[M+Na]+ 771.39529 252.5
[M-H]- 747.39879 272.0
[M+NH4]+ 766.43989 246.0
[M+K]+ 787.36923 252.9
[M+H-H2O]+ 731.40333 247.4
[M+HCOO]- 793.40427 276.0
[M+CH3COO]- 807.41992 302.9
[M+Na-2H]- 769.38074 257.7
[M]+ 748.40552 263.7
[M]- 748.40662 263.7
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