CID 388680

Nsc683698

Structural Information

Molecular Formula
C46H58N8O13
SMILES
CC(=O)NC1C(C(C(OC1(C)OCC2=CC=CC=C2)CO)O)OCC(=O)N3CCCC3C(=O)NC(CCC(=O)NCCCCCNC4=C5C(=C(C=C4)[N+](=O)[O-])NC6=CC=CC=C6C5=O)C(=O)N
InChI
InChI=1S/C46H58N8O13/c1-27(56)50-43-42(41(60)35(24-55)67-46(43,2)66-25-28-12-5-3-6-13-28)65-26-37(58)53-23-11-16-34(53)45(62)52-32(44(47)61)18-20-36(57)49-22-10-4-9-21-48-31-17-19-33(54(63)64)39-38(31)40(59)29-14-7-8-15-30(29)51-39/h3,5-8,12-15,17,19,32,34-35,41-43,48,55,60H,4,9-11,16,18,20-26H2,1-2H3,(H2,47,61)(H,49,57)(H,50,56)(H,51,59)(H,52,62)
InChIKey
IYEOBDPAENFDTF-UHFFFAOYSA-N
Compound name
2-[[1-[2-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methyl-2-phenylmethoxyoxan-4-yl]oxyacetyl]pyrrolidine-2-carbonyl]amino]-N'-[5-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]pentyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

930.41235 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.41963 279.4
[M+Na]+ 953.40157 281.9
[M-H]- 929.40507 281.4
[M+NH4]+ 948.44617 283.2
[M+K]+ 969.37551 279.0
[M+H-H2O]+ 913.40961 262.0
[M+HCOO]- 975.41055 283.6
[M+CH3COO]- 989.42620 286.1
[M+Na-2H]- 951.38702 315.0
[M]+ 930.41180 321.9
[M]- 930.41290 321.9
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.