CID 16130104

2,6-mpyr

Structural Information

Molecular Formula
C49H55N19O8
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=NC(=CC=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/C49H55N19O8/c1-63-22-28(14-34(63)44(71)54-12-10-40(50)51)58-48(75)38-18-30(24-67(38)5)60-46(73)36-16-26(20-65(36)3)56-42(69)32-8-7-9-33(62-32)43(70)57-27-17-37(66(4)21-27)47(74)61-31-19-39(68(6)25-31)49(76)59-29-15-35(64(2)23-29)45(72)55-13-11-41(52)53/h7-9,14-25H,10-13H2,1-6H3,(H3,50,51)(H3,52,53)(H,54,71)(H,55,72)(H,56,69)(H,57,70)(H,58,75)(H,59,76)(H,60,73)(H,61,74)
InChIKey
NWQBGTPNJVEZIV-UHFFFAOYSA-N
Compound name
2-N,6-N-bis[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

1037.4481 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.4554 321.0
[M+Na]+ 1060.4373 326.4
[M-H]- 1036.4408 323.1
[M+NH4]+ 1055.4819 324.8
[M+K]+ 1076.4113 331.7
[M+H-H2O]+ 1020.4454 297.6
[M+HCOO]- 1082.4463 323.0
[M+CH3COO]- 1096.4620 323.7
[M+Na-2H]- 1058.4228 333.4
[M]+ 1037.4476 364.5
[M]- 1037.4486 364.5
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

patents stripe