CID 370038

Nsc642601

Structural Information

Molecular Formula
C51H67N7O13
SMILES
CC(C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)COC(=O)CCCCCCCCCCNC(=O)C2=CC=CC3=C2NC4=CC=CC=C4C3=O)OCC5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C51H67N7O13/c1-30(48(65)58-38(47(53)64)25-26-40(52)60)55-49(66)31(2)70-46-43(56-32(3)59)51(69-28-33-18-11-10-12-19-33)71-39(45(46)63)29-68-41(61)24-13-8-6-4-5-7-9-16-27-54-50(67)36-22-17-21-35-42(36)57-37-23-15-14-20-34(37)44(35)62/h10-12,14-15,17-23,30-31,38-39,43,45-46,51,63H,4-9,13,16,24-29H2,1-3H3,(H2,52,60)(H2,53,64)(H,54,67)(H,55,66)(H,56,59)(H,57,62)(H,58,65)
InChIKey
SDHRTXAGAGFCNV-UHFFFAOYSA-N
Compound name
[5-acetamido-4-[1-[[1-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 11-[(9-oxo-10H-acridine-4-carbonyl)amino]undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

985.4797 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.48698 309.3
[M+Na]+ 1008.4689 309.4
[M-H]- 984.47242 311.9
[M+NH4]+ 1003.5135 311.6
[M+K]+ 1024.4429 303.2
[M+H-H2O]+ 968.47696 288.8
[M+HCOO]- 1030.4779 311.4
[M+CH3COO]- 1044.4936 313.3
[M+Na-2H]- 1006.4544 342.8
[M]+ 985.47915 345.3
[M]- 985.48025 345.3
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.