CID 15954568

Moc-achpa-glu-nhch2ch2ch2ph

Structural Information

Molecular Formula
C27H41N3O7
SMILES
COC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C27H41N3O7/c1-37-27(36)30-22(17-20-11-6-3-7-12-20)23(31)18-24(32)29-21(14-15-25(33)34)26(35)28-16-8-13-19-9-4-2-5-10-19/h2,4-5,9-10,20-23,31H,3,6-8,11-18H2,1H3,(H,28,35)(H,29,32)(H,30,36)(H,33,34)/t21-,22-,23-/m0/s1
InChIKey
LGCAKDKNASJLAG-VABKMULXSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-(methoxycarbonylamino)pentanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.29443 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.30171 224.4
[M+Na]+ 542.28365 217.1
[M-H]- 518.28715 224.3
[M+NH4]+ 537.32825 225.9
[M+K]+ 558.25759 216.9
[M+H-H2O]+ 502.29169 214.4
[M+HCOO]- 564.29263 235.3
[M+CH3COO]- 578.30828 248.3
[M+Na-2H]- 540.26910 216.6
[M]+ 519.29388 220.4
[M]- 519.29498 220.4
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.