CID 370037

Nsc642599

Structural Information

Molecular Formula
C57H71N7O15
SMILES
CC(C(=O)NC(CCC(=O)N)C(=O)OCC1=CC=CC=C1)NC(=O)C(C)OC2C(C(OC(C2O)COC(=O)CCCCCCCCCCNC3=C4C(=C(C=C3)[N+](=O)[O-])NC5=CC=CC=C5C4=O)OCC6=CC=CC=C6)NC(=O)C
InChI
InChI=1S/C57H71N7O15/c1-35(54(70)63-43(28-30-46(58)66)56(72)76-32-38-20-12-10-13-21-38)60-55(71)36(2)78-53-50(61-37(3)65)57(77-33-39-22-14-11-15-23-39)79-45(52(53)69)34-75-47(67)26-16-8-6-4-5-7-9-19-31-59-42-27-29-44(64(73)74)49-48(42)51(68)40-24-17-18-25-41(40)62-49/h10-15,17-18,20-25,27,29,35-36,43,45,50,52-53,57,59,69H,4-9,16,19,26,28,30-34H2,1-3H3,(H2,58,66)(H,60,71)(H,61,65)(H,62,68)(H,63,70)
InChIKey
TXEAVDGAHVNGFO-UHFFFAOYSA-N
Compound name
[5-acetamido-4-[1-[[1-[(5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 11-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1093.5009 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.5082 308.5
[M+Na]+ 1116.4901 310.4
[M-H]- 1092.4936 314.1
[M+NH4]+ 1111.5347 312.9
[M+K]+ 1132.4641 303.1
[M+H-H2O]+ 1076.4982 289.6
[M+HCOO]- 1138.4991 312.7
[M+CH3COO]- 1152.5148 314.5
[M+Na-2H]- 1114.4756 350.5
[M]+ 1093.5004 357.4
[M]- 1093.5014 357.4
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.