CID 504767

Fmoc-leu-n-(bzl)hse-met-nh-tbu

Structural Information

Molecular Formula
C41H54N4O6S
SMILES
CC(C)C[C@@H](C(=O)N(CC1=CC=CC=C1)[C@@H](CCO)C(=O)N[C@@H](CCSC)C(=O)NC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C41H54N4O6S/c1-27(2)24-35(43-40(50)51-26-33-31-18-12-10-16-29(31)30-17-11-13-19-32(30)33)39(49)45(25-28-14-8-7-9-15-28)36(20-22-46)38(48)42-34(21-23-52-6)37(47)44-41(3,4)5/h7-19,27,33-36,46H,20-26H2,1-6H3,(H,42,48)(H,43,50)(H,44,47)/t34-,35-,36-/m0/s1
InChIKey
YOJOAJOMTSIJCW-KVBYWJEESA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[benzyl-[(2S)-1-[[(2S)-1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.3764 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.38368 275.3
[M+Na]+ 753.36562 266.7
[M-H]- 729.36912 278.8
[M+NH4]+ 748.41022 273.5
[M+K]+ 769.33956 267.3
[M+H-H2O]+ 713.37366 266.4
[M+HCOO]- 775.37460 280.5
[M+CH3COO]- 789.39025 294.1
[M+Na-2H]- 751.35107 269.5
[M]+ 730.37585 281.3
[M]- 730.37695 281.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.