CID 464438

Aq162

Structural Information

Molecular Formula
C29H42N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC=CC=C2)NC(=O)C3CCCC3)O
InChI
InChI=1S/C29H41N3O4/c1-29(2,3)36-28(35)30-25(19-22-13-7-5-8-14-22)26(33)21-32(4,20-23-15-9-6-10-16-23)31-27(34)24-17-11-12-18-24/h5-10,13-16,24-26,33H,11-12,17-21H2,1-4H3,(H-,30,31,34,35)/p+1/t25-,26-,32?/m0/s1
InChIKey
VDXUQVFMAROEMJ-URFMBUMFSA-O
Compound name
benzyl-(cyclopentanecarbonylamino)-[(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

496.31754 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.32482 220.1
[M+Na]+ 519.30676 215.6
[M-H]- 495.31026 227.3
[M+NH4]+ 514.35136 226.2
[M+K]+ 535.28070 208.2
[M+H-H2O]+ 479.31480 213.3
[M+HCOO]- 541.31574 235.1
[M+CH3COO]- 555.33139 238.4
[M+Na-2H]- 517.29221 221.4
[M]+ 496.31699 216.2
[M]- 496.31809 216.2
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.