CID 16130539

5,6-(2-norbornenyl) bis-distamycin

Structural Information

Molecular Formula
C51H60N18O8
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)C4C5CC(C4C(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NC8=CN(C(=C8)C(=O)NCCC(=N)N)C)C)C)C=C5
InChI
InChI=1S/C51H60N18O8/c1-64-20-28(14-34(64)44(70)56-11-9-40(52)53)58-46(72)36-16-30(22-66(36)3)60-48(74)38-18-32(24-68(38)5)62-50(76)42-26-7-8-27(13-26)43(42)51(77)63-33-19-39(69(6)25-33)49(75)61-31-17-37(67(4)23-31)47(73)59-29-15-35(65(2)21-29)45(71)57-12-10-41(54)55/h7-8,14-27,42-43H,9-13H2,1-6H3,(H3,52,53)(H3,54,55)(H,56,70)(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,77)
InChIKey
KLDVMMDDIMDBBF-UHFFFAOYSA-N
Compound name
2-N,3-N-bis[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1052.4841 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.4914 321.2
[M+Na]+ 1075.4733 326.7
[M-H]- 1051.4768 325.0
[M+NH4]+ 1070.5179 325.7
[M+K]+ 1091.4473 338.9
[M+H-H2O]+ 1035.4814 300.3
[M+HCOO]- 1097.4823 323.8
[M+CH3COO]- 1111.4980 324.3
[M+Na-2H]- 1073.4588 330.4
[M]+ 1052.4836 362.1
[M]- 1052.4846 362.1
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.