CID 454500

Ethyl bis-distamycin

Structural Information

Molecular Formula
C46H56N18O8
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)CCC(=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/C46H56N18O8/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/h13-24H,7-12H2,1-6H3,(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)
InChIKey
ZXHRLULCJTVRON-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]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

988.4529 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.46018 321.6
[M+Na]+ 1011.4421 325.6
[M-H]- 987.44562 323.9
[M+NH4]+ 1006.4867 325.1
[M+K]+ 1027.4161 333.0
[M+H-H2O]+ 971.45016 298.5
[M+HCOO]- 1033.4511 323.3
[M+CH3COO]- 1047.4668 324.0
[M+Na-2H]- 1009.4276 334.6
[M]+ 988.45235 362.7
[M]- 988.45345 362.7
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.