CID 468435

173094-26-3

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=CC=CC=C3NC(=O)OCC4=CC=CC=N4)O)O)NC(=O)C5=CC=CC=C5NC(=O)OCC6=CC=CC=N6
InChI
InChI=1S/C46H44N6O8/c53-41(39(27-31-15-3-1-4-16-31)49-43(55)35-21-7-9-23-37(35)51-45(57)59-29-33-19-11-13-25-47-33)42(54)40(28-32-17-5-2-6-18-32)50-44(56)36-22-8-10-24-38(36)52-46(58)60-30-34-20-12-14-26-48-34/h1-26,39-42,53-54H,27-30H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41-,42+/m0/s1
InChIKey
SAIHLPVEVOOIMK-QSJDGAHRSA-N
Compound name
pyridin-2-ylmethyl N-[2-[[(2S,3S,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-[[2-(pyridin-2-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

808.3221 Da
Monoisotopic Mass

6.2
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

literature stripe

Patent stripe

patents stripe