CID 484213

(2s)-3-methyl-n-[(1s)-1-[(2r,3s)-3-[(1s)-1-[[(2s)-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]pentanoyl]amino]-2-(2-naphthyl)ethyl]oxiran-2-yl]-2-(2-naphthyl)ethyl]-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]pentanamide

Structural Information

Molecular Formula
C54H64N8O5
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)[C@H]3[C@H](O3)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](C(C)CC)NC(=O)N(C)CC6=CC=CC=N6)NC(=O)N(C)CC7=CC=CC=N7
InChI
InChI=1S/C54H64N8O5/c1-7-35(3)47(59-53(65)61(5)33-43-21-13-15-27-55-43)51(63)57-45(31-37-23-25-39-17-9-11-19-41(39)29-37)49-50(67-49)46(32-38-24-26-40-18-10-12-20-42(40)30-38)58-52(64)48(36(4)8-2)60-54(66)62(6)34-44-22-14-16-28-56-44/h9-30,35-36,45-50H,7-8,31-34H2,1-6H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t35?,36?,45-,46-,47-,48-,49-,50+/m0/s1
InChIKey
IHDMIBMKITULNX-LREFFFKNSA-N
Compound name
(2S)-3-methyl-N-[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-2-naphthalen-2-ylethyl]oxiran-2-yl]-2-naphthalen-2-ylethyl]-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.49994 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.50722 277.6
[M+Na]+ 927.48916 285.9
[M-H]- 903.49266 283.1
[M+NH4]+ 922.53376 283.7
[M+K]+ 943.46310 273.9
[M+H-H2O]+ 887.49720 254.3
[M+HCOO]- 949.49814 284.1
[M+CH3COO]- 963.51379 286.4
[M+Na-2H]- 925.47461 310.7
[M]+ 904.49939 332.5
[M]- 904.50049 332.5
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

No patent data available for this compound.