CID 468434

173094-24-1

Structural Information

Molecular Formula
C46H44N6O8
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(N=CC=C3)NC(=O)OCC4=CC=CC=C4)O)O)NC(=O)C5=C(N=CC=C5)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C46H44N6O8/c53-39(37(27-31-15-5-1-6-16-31)49-43(55)35-23-13-25-47-41(35)51-45(57)59-29-33-19-9-3-10-20-33)40(54)38(28-32-17-7-2-8-18-32)50-44(56)36-24-14-26-48-42(36)52-46(58)60-30-34-21-11-4-12-22-34/h1-26,37-40,53-54H,27-30H2,(H,49,55)(H,50,56)(H,47,51,57)(H,48,52,58)/t37-,38-,39-,40+/m0/s1
InChIKey
IXPCDGAFJLBLJA-IJERZTCISA-N
Compound name
benzyl N-[3-[[(2S,3R,4S,5S)-3,4-dihydroxy-1,6-diphenyl-5-[[2-(phenylmethoxycarbonylamino)pyridine-3-carbonyl]amino]hexan-2-yl]carbamoyl]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.3221 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.32938 263.2
[M+Na]+ 831.31132 270.5
[M-H]- 807.31482 265.8
[M+NH4]+ 826.35592 267.6
[M+K]+ 847.28526 258.5
[M+H-H2O]+ 791.31936 245.0
[M+HCOO]- 853.32030 268.5
[M+CH3COO]- 867.33595 297.5
[M+Na-2H]- 829.29677 288.6
[M]+ 808.32155 307.7
[M]- 808.32265 307.7
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.