CID 475856

N1,n6-bis[(1s)-2-methyl-1-(methylcarbamoyl)propyl]-(2r,3r,4r,5r)-2,5-bis[4-(3-nitrophenyl)benzyloxy]-3,4-dihydroxyhexanediamide

Structural Information

Molecular Formula
C44H52N6O12
SMILES
CC(C)C(C(=O)NC)NC(=O)[C@@H](C(C([C@H](C(=O)NC(C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=CC(=CC=C2)[N+](=O)[O-])O)O)OCC3=CC=C(C=C3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C44H52N6O12/c1-25(2)35(41(53)45-5)47-43(55)39(61-23-27-13-17-29(18-14-27)31-9-7-11-33(21-31)49(57)58)37(51)38(52)40(44(56)48-36(26(3)4)42(54)46-6)62-24-28-15-19-30(20-16-28)32-10-8-12-34(22-32)50(59)60/h7-22,25-26,35-40,51-52H,23-24H2,1-6H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t35?,36?,37?,38?,39-,40-/m1/s1
InChIKey
GNZIXCJETYMUQA-WRGXHSNHSA-N
Compound name
(2R,5R)-3,4-dihydroxy-N,N'-bis[3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis[[4-(3-nitrophenyl)phenyl]methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

856.3643 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.37158 257.5
[M+Na]+ 879.35352 261.4
[M-H]- 855.35702 268.9
[M+NH4]+ 874.39812 265.3
[M+K]+ 895.32746 254.1
[M+H-H2O]+ 839.36156 239.2
[M+HCOO]- 901.36250 266.1
[M+CH3COO]- 915.37815 295.3
[M+Na-2H]- 877.33897 310.7
[M]+ 856.36375 325.9
[M]- 856.36485 325.9
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

No patent data available for this compound.