CID 504529

Fmoc-leu-n-(bzl)ser-met-nh-tbut

Structural Information

Molecular Formula
C40H52N4O6S
SMILES
CC(C)C[C@@H](C(=O)N(CC1=CC=CC=C1)[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)NC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C40H52N4O6S/c1-26(2)22-34(42-39(49)50-25-32-30-18-12-10-16-28(30)29-17-11-13-19-31(29)32)38(48)44(23-27-14-8-7-9-15-27)35(24-45)37(47)41-33(20-21-51-6)36(46)43-40(3,4)5/h7-19,26,32-35,45H,20-25H2,1-6H3,(H,41,47)(H,42,49)(H,43,46)/t33-,34-,35-/m0/s1
InChIKey
MUDVQNRMFVOTDG-IMKBVMFZSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[benzyl-[(2S)-1-[[(2S)-1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.3608 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.36808 271.4
[M+Na]+ 739.35002 263.3
[M-H]- 715.35352 275.2
[M+NH4]+ 734.39462 270.2
[M+K]+ 755.32396 264.0
[M+H-H2O]+ 699.35806 262.6
[M+HCOO]- 761.35900 276.9
[M+CH3COO]- 775.37465 291.5
[M+Na-2H]- 737.33547 266.0
[M]+ 716.36025 277.2
[M]- 716.36135 277.2
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.