CID 16130102

Terephthaloyl distamycin

Structural Information

Molecular Formula
C50H56N18O8
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NCCC(=N)N)C)C)C
InChI
InChI=1S/C50H56N18O8/c1-63-23-31(15-35(63)45(71)55-13-11-41(51)52)59-49(75)39-19-33(25-67(39)5)61-47(73)37-17-29(21-65(37)3)57-43(69)27-7-9-28(10-8-27)44(70)58-30-18-38(66(4)22-30)48(74)62-34-20-40(68(6)26-34)50(76)60-32-16-36(64(2)24-32)46(72)56-14-12-42(53)54/h7-10,15-26H,11-14H2,1-6H3,(H3,51,52)(H3,53,54)(H,55,71)(H,56,72)(H,57,69)(H,58,70)(H,59,75)(H,60,76)(H,61,73)(H,62,74)
InChIKey
WXSGITNBQHLBKT-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1036.4529 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.4602 323.9
[M+Na]+ 1059.4421 329.7
[M-H]- 1035.4456 327.6
[M+NH4]+ 1054.4867 328.4
[M+K]+ 1075.4161 335.9
[M+H-H2O]+ 1019.4502 300.6
[M+HCOO]- 1081.4511 326.5
[M+CH3COO]- 1095.4668 327.1
[M+Na-2H]- 1057.4276 338.5
[M]+ 1036.4524 368.8
[M]- 1036.4534 368.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.