CID 496695

Nsc697471

Structural Information

Molecular Formula
C44H55N9O12
SMILES
CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)OCC(=O)N3CCCC3C(=O)NC(CCC(=O)NCCNCCNC4=C5C(=NC6=CC=CC=C64)C=CC=C5[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C44H55N9O12/c1-26(55)49-39-41(40(58)34(23-54)65-44(39)64-24-27-9-3-2-4-10-27)63-25-36(57)52-22-8-15-33(52)43(60)51-31(42(45)59)16-17-35(56)47-20-18-46-19-21-48-38-28-11-5-6-12-29(28)50-30-13-7-14-32(37(30)38)53(61)62/h2-7,9-14,31,33-34,39-41,44,46,54,58H,8,15-25H2,1H3,(H2,45,59)(H,47,56)(H,48,50)(H,49,55)(H,51,60)
InChIKey
CECXCHSMIMKYPQ-UHFFFAOYSA-N
Compound name
2-[[1-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]pyrrolidine-2-carbonyl]amino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.39703 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.40431 278.3
[M+Na]+ 924.38625 279.9
[M-H]- 900.38975 279.4
[M+NH4]+ 919.43085 281.9
[M+K]+ 940.36019 279.9
[M+H-H2O]+ 884.39429 260.5
[M+HCOO]- 946.39523 282.2
[M+CH3COO]- 960.41088 284.7
[M+Na-2H]- 922.37170 314.7
[M]+ 901.39648 322.1
[M]- 901.39758 322.1
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.