CID 460954

Chembl328531

Structural Information

Molecular Formula
C30H36N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C30H36N2O6/c1-30(2,3)38-29(37)31-23(16-20-10-6-4-7-11-20)19-26(34)24(17-21-12-8-5-9-13-21)32-28(36)22-14-15-25(33)27(35)18-22/h4-15,18,23-24,26,33-35H,16-17,19H2,1-3H3,(H,31,37)(H,32,36)/t23-,24-,26-/m0/s1
InChIKey
XDOYKZRVNGADOA-GNKBHMEESA-N
Compound name
tert-butyl N-[(2S,4S,5S)-5-[(3,4-dihydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.2573 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.26458 225.7
[M+Na]+ 543.24652 223.4
[M-H]- 519.25002 229.6
[M+NH4]+ 538.29112 227.4
[M+K]+ 559.22046 221.2
[M+H-H2O]+ 503.25456 215.4
[M+HCOO]- 565.25550 238.2
[M+CH3COO]- 579.27115 244.8
[M+Na-2H]- 541.23197 222.4
[M]+ 520.25675 224.6
[M]- 520.25785 224.6
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.