CID 464489

(2s,3r,4s,5s)-2,5-bis[n-[(3-nitrophenyl)carbonyl]amino]-3,4-dihydroxy-1,6-diphenyl hexane

Structural Information

Molecular Formula
C32H30N4O8
SMILES
C1=CC=C(C=C1)C[C@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])O)O)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C32H30N4O8/c37-29(27(17-21-9-3-1-4-10-21)33-31(39)23-13-7-15-25(19-23)35(41)42)30(38)28(18-22-11-5-2-6-12-22)34-32(40)24-14-8-16-26(20-24)36(43)44/h1-16,19-20,27-30,37-38H,17-18H2,(H,33,39)(H,34,40)/t27-,28+,29-,30+
InChIKey
ONGOZWUEFJYQHB-RLQUZOAZSA-N
Compound name
N-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(3-nitrobenzoyl)amino]-1,6-diphenylhexan-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.20636 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.21364 230.8
[M+Na]+ 621.19558 222.6
[M-H]- 597.19908 237.3
[M+NH4]+ 616.24018 226.0
[M+K]+ 637.16952 213.0
[M+H-H2O]+ 581.20362 226.3
[M+HCOO]- 643.20456 245.6
[M+CH3COO]- 657.22021 245.6
[M+Na-2H]- 619.18103 232.1
[M]+ 598.20581 223.1
[M]- 598.20691 223.1
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.