CID 15954566

Boc-achpa-glu.psi.[csnh]-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C30H47N3O6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=S)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C30H47N3O6S/c1-30(2,3)39-29(38)33-24(19-22-13-8-5-9-14-22)25(34)20-26(35)32-23(16-17-27(36)37)28(40)31-18-10-15-21-11-6-4-7-12-21/h4,6-7,11-12,22-25,34H,5,8-10,13-20H2,1-3H3,(H,31,40)(H,32,35)(H,33,38)(H,36,37)/t23-,24-,25-/m0/s1
InChIKey
WFWRFWOCIDCUBD-SDHOMARFSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-(3-phenylpropylamino)-5-sulfanylidenepentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.31854 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.32582 237.6
[M+Na]+ 600.30776 228.9
[M-H]- 576.31126 236.5
[M+NH4]+ 595.35236 237.4
[M+K]+ 616.28170 227.1
[M+H-H2O]+ 560.31580 228.4
[M+HCOO]- 622.31674 240.6
[M+CH3COO]- 636.33239 257.3
[M+Na-2H]- 598.29321 229.8
[M]+ 577.31799 235.1
[M]- 577.31909 235.1
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.