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

75
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

literature stripe

Patent stripe

patents stripe