CID 438927

Nsc684443

Structural Information

Molecular Formula
C38H50N6O8
SMILES
CC(C)(C)OC(=O)N1CCCC1C(=O)NCCNC2=C3C(=C(C=C2)NCCNC(=O)C4CCCN4C(=O)OC(C)(C)C)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C38H50N6O8/c1-37(2,3)51-35(49)43-21-9-13-27(43)33(47)41-19-17-39-25-15-16-26(30-29(25)31(45)23-11-7-8-12-24(23)32(30)46)40-18-20-42-34(48)28-14-10-22-44(28)36(50)52-38(4,5)6/h7-8,11-12,15-16,27-28,39-40H,9-10,13-14,17-22H2,1-6H3,(H,41,47)(H,42,48)
InChIKey
YOGPKBIUGTWTPM-UHFFFAOYSA-N
Compound name
tert-butyl 2-[2-[[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.369 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.37628 259.0
[M+Na]+ 741.35822 263.7
[M-H]- 717.36172 257.6
[M+NH4]+ 736.40282 261.1
[M+K]+ 757.33216 260.1
[M+H-H2O]+ 701.36626 238.7
[M+HCOO]- 763.36720 262.2
[M+CH3COO]- 777.38285 292.5
[M+Na-2H]- 739.34367 274.5
[M]+ 718.36845 280.5
[M]- 718.36955 280.5
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.