CID 3815262

Nsc646614

Structural Information

Molecular Formula
C52H61N7O16
SMILES
CC(C(=O)NC(CCC(=O)OCC1=CC=CC=C1)C(=O)N)NC(=O)C(C)OC2C(C(OC(C2O)COC(=O)CCCCCNC3=C4C(=C(C=C3)[N+](=O)[O-])NC5=C(C4=O)C=C(C=C5)O)OCC6=CC=CC=C6)NC(=O)C
InChI
InChI=1S/C52H61N7O16/c1-29(50(67)58-38(49(53)66)21-23-42(63)71-26-32-13-7-4-8-14-32)55-51(68)30(2)74-48-45(56-31(3)60)52(73-27-33-15-9-5-10-16-33)75-40(47(48)65)28-72-41(62)17-11-6-12-24-54-37-20-22-39(59(69)70)44-43(37)46(64)35-25-34(61)18-19-36(35)57-44/h4-5,7-10,13-16,18-20,22,25,29-30,38,40,45,47-48,52,54,61,65H,6,11-12,17,21,23-24,26-28H2,1-3H3,(H2,53,66)(H,55,68)(H,56,60)(H,57,64)(H,58,67)
InChIKey
QPTTWXLIEFYNIN-UHFFFAOYSA-N
Compound name
[5-acetamido-4-[1-[[1-[(1-amino-1,5-dioxo-5-phenylmethoxypentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 6-[(7-hydroxy-4-nitro-9-oxo-10H-acridin-1-yl)amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1039.4175 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.4248 298.8
[M+Na]+ 1062.4067 300.4
[M-H]- 1038.4102 304.6
[M+NH4]+ 1057.4513 303.2
[M+K]+ 1078.3807 294.1
[M+H-H2O]+ 1022.4148 280.6
[M+HCOO]- 1084.4157 303.2
[M+CH3COO]- 1098.4314 305.3
[M+Na-2H]- 1060.3922 340.7
[M]+ 1039.4170 346.4
[M]- 1039.4180 346.4
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.