CID 504528

Z-leu-n(bzl)ser-met-nh-tbu

Structural Information

Molecular Formula
C33H48N4O6S
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)OCC2=CC=CC=C2
InChI
InChI=1S/C33H48N4O6S/c1-23(2)19-27(35-32(42)43-22-25-15-11-8-12-16-25)31(41)37(20-24-13-9-7-10-14-24)28(21-38)30(40)34-26(17-18-44-6)29(39)36-33(3,4)5/h7-16,23,26-28,38H,17-22H2,1-6H3,(H,34,40)(H,35,42)(H,36,39)/t26-,27-,28-/m0/s1
InChIKey
GIIOUPQWQDGWMP-KCHLEUMXSA-N
Compound name
benzyl 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

628.32947 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.33675 253.9
[M+Na]+ 651.31869 246.2
[M-H]- 627.32219 256.4
[M+NH4]+ 646.36329 252.7
[M+K]+ 667.29263 246.6
[M+H-H2O]+ 611.32673 243.2
[M+HCOO]- 673.32767 262.0
[M+CH3COO]- 687.34332 274.4
[M+Na-2H]- 649.30414 246.7
[M]+ 628.32892 257.9
[M]- 628.33002 257.9
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.