CID 454503

Nsc646028

Structural Information

Molecular Formula
C66H96N18O8
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)CCCCCCCCCCCCCCCCCCCCCCC(=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/C66H96N18O8/c1-79-41-47(35-51(79)61(87)71-31-29-57(67)68)75-65(91)55-37-49(43-83(55)5)77-63(89)53-33-45(39-81(53)3)73-59(85)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-60(86)74-46-34-54(82(4)40-46)64(90)78-50-38-56(84(6)44-50)66(92)76-48-36-52(80(2)42-48)62(88)72-32-30-58(69)70/h33-44H,7-32H2,1-6H3,(H3,67,68)(H3,69,70)(H,71,87)(H,72,88)(H,73,85)(H,74,86)(H,75,91)(H,76,92)(H,77,89)(H,78,90)
InChIKey
ZAUMYFBWQQXSQN-UHFFFAOYSA-N
Compound name
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]tetracosanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1268.7659 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1269.7732 368.2
[M+Na]+ 1291.7551 372.3
[M-H]- 1267.7586 370.5
[M+NH4]+ 1286.7997 371.2
[M+K]+ 1307.7291 377.0
[M+H-H2O]+ 1251.7632 343.9
[M+HCOO]- 1313.7641 368.4
[M+CH3COO]- 1327.7798 367.9
[M+Na-2H]- 1289.7406 382.9
[M]+ 1268.7654 407.3
[M]- 1268.7664 407.3
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.