CID 16130107

Tvin

Structural Information

Molecular Formula
C46H54N18O8
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)/C=C/C(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NCCC(=N)N)C)C)C
InChI
InChI=1S/C46H54N18O8/c1-59-21-27(15-31(59)41(67)51-11-9-37(47)48)55-45(71)35-17-29(23-63(35)5)57-43(69)33-13-25(19-61(33)3)53-39(65)7-8-40(66)54-26-14-34(62(4)20-26)44(70)58-30-18-36(64(6)24-30)46(72)56-28-16-32(60(2)22-28)42(68)52-12-10-38(49)50/h7-8,13-24H,9-12H2,1-6H3,(H3,47,48)(H3,49,50)(H,51,67)(H,52,68)(H,53,65)(H,54,66)(H,55,71)(H,56,72)(H,57,69)(H,58,70)/b8-7+
InChIKey
LKQDUQUFISSCGQ-BQYQJAHWSA-N
Compound name
(E)-N,N'-bis[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]but-2-enediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

96
Patents

986.4372 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.44448 319.7
[M+Na]+ 1009.4264 323.7
[M-H]- 985.42992 322.1
[M+NH4]+ 1004.4710 323.2
[M+K]+ 1025.4004 331.1
[M+H-H2O]+ 969.43446 296.6
[M+HCOO]- 1031.4354 321.5
[M+CH3COO]- 1045.4511 322.2
[M+Na-2H]- 1007.4119 332.6
[M]+ 986.43665 360.8
[M]- 986.43775 360.8
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.