CID 484188

Schembl7299990

Structural Information

Molecular Formula
C42H50N6O7
SMILES
CC(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(C)C)NC(=O)OCC4=CC=CC=N4)NC(=O)OCC5=CC=CC=N5
InChI
InChI=1S/C42H50N6O7/c1-27(2)35(47-41(51)53-25-31-19-11-13-21-43-31)39(49)45-33(23-29-15-7-5-8-16-29)37-38(55-37)34(24-30-17-9-6-10-18-30)46-40(50)36(28(3)4)48-42(52)54-26-32-20-12-14-22-44-32/h5-22,27-28,33-38H,23-26H2,1-4H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)/t33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
PANVGDOLWABMDE-RHIIWVEJSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

750.3741 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.38138 257.4
[M+Na]+ 773.36332 250.1
[M-H]- 749.36682 267.3
[M+NH4]+ 768.40792 242.4
[M+K]+ 789.33726 250.6
[M+H-H2O]+ 733.37136 245.5
[M+HCOO]- 795.37230 269.2
[M+CH3COO]- 809.38795 294.1
[M+Na-2H]- 771.34877 253.3
[M]+ 750.37355 261.6
[M]- 750.37465 261.6
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