CID 494811

Nsc633092

Structural Information

Molecular Formula
C45H56N6O13
SMILES
CC(C(=O)NC(CCC(=O)N)C(=O)OCC1=CC=CC=C1)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(COC(=O)CCCCCNC2=CC=CC3=C2C(=O)C4=CC=CC=C4N3)O)O
InChI
InChI=1S/C45H56N6O13/c1-26(43(59)51-34(20-21-37(46)55)45(61)63-24-29-13-6-4-7-14-29)48-44(60)27(2)64-42(35(23-52)49-28(3)53)41(58)36(54)25-62-38(56)19-8-5-11-22-47-32-17-12-18-33-39(32)40(57)30-15-9-10-16-31(30)50-33/h4,6-7,9-10,12-18,23,26-27,34-36,41-42,47,54,58H,5,8,11,19-22,24-25H2,1-3H3,(H2,46,55)(H,48,60)(H,49,53)(H,50,57)(H,51,59)
InChIKey
CBIKNRBONSRGBV-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-2,3-dihydroxy-6-oxohexyl] 6-[(9-oxo-10H-acridin-1-yl)amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.39056 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.39784 282.6
[M+Na]+ 911.37978 282.8
[M-H]- 887.38328 286.9
[M+NH4]+ 906.42438 285.3
[M+K]+ 927.35372 274.4
[M+H-H2O]+ 871.38782 259.8
[M+HCOO]- 933.38876 285.7
[M+CH3COO]- 947.40441 288.2
[M+Na-2H]- 909.36523 313.9
[M]+ 888.39001 322.3
[M]- 888.39111 322.3
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.