CID 486547

Nsc683692

Structural Information

Molecular Formula
C43H54N8O12
SMILES
CC(C(=O)NC(CCC(=O)NCCCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-])C(=O)N)NC(=O)C(C)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO)OCC5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C43H54N8O12/c1-24(47-42(58)25(2)62-39-37(48-26(3)53)43(63-33(22-52)38(39)55)61-23-27-12-5-4-6-13-27)41(57)50-31(40(44)56)18-19-34(54)45-20-9-10-21-46-36-28-14-7-8-15-29(28)49-30-16-11-17-32(35(30)36)51(59)60/h4-8,11-17,24-25,31,33,37-39,43,52,55H,9-10,18-23H2,1-3H3,(H2,44,56)(H,45,54)(H,46,49)(H,47,58)(H,48,53)(H,50,57)/t24?,25?,31?,33-,37-,38-,39-,43+/m1/s1
InChIKey
ONZWDOVVVUQSFL-QBFLJAGNSA-N
Compound name
2-[2-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-N'-[4-[(1-nitroacridin-9-yl)amino]butyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.3861 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.39338 277.9
[M+Na]+ 897.37532 279.1
[M-H]- 873.37882 281.1
[M+NH4]+ 892.41992 282.0
[M+K]+ 913.34926 275.6
[M+H-H2O]+ 857.38336 260.6
[M+HCOO]- 919.38430 282.4
[M+CH3COO]- 933.39995 285.0
[M+Na-2H]- 895.36077 320.4
[M]+ 874.38555 326.1
[M]- 874.38665 326.1
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.