CID 15954576

Boc-achpa-glu(meo)-nhch2ch2-(4-mes-ph)

Structural Information

Molecular Formula
C31H49N3O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)OC)C(=O)NCCC2=CC=C(C=C2)SC)O
InChI
InChI=1S/C31H49N3O7S/c1-31(2,3)41-30(39)34-25(19-22-9-7-6-8-10-22)26(35)20-27(36)33-24(15-16-28(37)40-4)29(38)32-18-17-21-11-13-23(42-5)14-12-21/h11-14,22,24-26,35H,6-10,15-20H2,1-5H3,(H,32,38)(H,33,36)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey
NSAMBCOMHBRIMI-GSDHBNRESA-N
Compound name
methyl (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.3291 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.33638 245.1
[M+Na]+ 630.31832 237.0
[M-H]- 606.32182 245.5
[M+NH4]+ 625.36292 244.6
[M+K]+ 646.29226 236.6
[M+H-H2O]+ 590.32636 235.6
[M+HCOO]- 652.32730 249.4
[M+CH3COO]- 666.34295 265.0
[M+Na-2H]- 628.30377 237.1
[M]+ 607.32855 246.4
[M]- 607.32965 246.4
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.