CID 464426

(3-aminobenzoyl)-[benzyl-[(2s,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]-methyl-ammonio]azanide

Structural Information

Molecular Formula
C30H39N4O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)N)O
InChI
InChI=1S/C30H38N4O4/c1-30(2,3)38-29(37)32-26(18-22-12-7-5-8-13-22)27(35)21-34(4,20-23-14-9-6-10-15-23)33-28(36)24-16-11-17-25(31)19-24/h5-17,19,26-27,35H,18,20-21,31H2,1-4H3,(H-,32,33,36,37)/p+1/t26-,27-,34?/m0/s1
InChIKey
DIDBIMSQYIXBTG-OGQWQJJZSA-O
Compound name
[(3-aminobenzoyl)amino]-benzyl-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.2971 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.30438 224.2
[M+Na]+ 542.28632 221.4
[M-H]- 518.28982 231.5
[M+NH4]+ 537.33092 227.2
[M+K]+ 558.26026 213.6
[M+H-H2O]+ 502.29436 216.0
[M+HCOO]- 564.29530 241.1
[M+CH3COO]- 578.31095 246.8
[M+Na-2H]- 540.27177 228.0
[M]+ 519.29655 221.3
[M]- 519.29765 221.3
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.