CID 15954562

Boc-acppa-glu-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C27H41N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C27H41N3O7/c1-27(2,3)37-26(36)30-21(16-19-11-12-19)22(31)17-23(32)29-20(13-14-24(33)34)25(35)28-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,19-22,31H,7,10-17H2,1-3H3,(H,28,35)(H,29,32)(H,30,36)(H,33,34)/t20-,21-,22-/m0/s1
InChIKey
SXALMIZLLZCAGN-FKBYEOEOSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclopropyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]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

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.30171 213.0
[M+Na]+ 542.28365 210.5
[M-H]- 518.28715 215.2
[M+NH4]+ 537.32825 217.5
[M+K]+ 558.25759 208.2
[M+H-H2O]+ 502.29169 205.6
[M+HCOO]- 564.29263 210.5
[M+CH3COO]- 578.30828 249.1
[M+Na-2H]- 540.26910 208.4
[M]+ 519.29388 217.2
[M]- 519.29498 217.2
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.