CID 15954563

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

Structural Information

Molecular Formula
C30H47N3O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCC2=CC=C(C=C2)SC)O
InChI
InChI=1S/C30H47N3O7S/c1-30(2,3)40-29(39)33-24(18-21-8-6-5-7-9-21)25(34)19-26(35)32-23(14-15-27(36)37)28(38)31-17-16-20-10-12-22(41-4)13-11-20/h10-13,21,23-25,34H,5-9,14-19H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t23-,24-,25-/m0/s1
InChIKey
IDFVLEIBLBNCHN-SDHOMARFSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.3135 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.32078 239.8
[M+Na]+ 616.30272 231.6
[M-H]- 592.30622 238.9
[M+NH4]+ 611.34732 239.1
[M+K]+ 632.27666 230.8
[M+H-H2O]+ 576.31076 230.7
[M+HCOO]- 638.31170 242.9
[M+CH3COO]- 652.32735 260.9
[M+Na-2H]- 614.28817 231.9
[M]+ 593.31295 239.1
[M]- 593.31405 239.1
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.