CID 16130110

1,3,5-phenyl bis-distamycin

Structural Information

Molecular Formula
C72H81N27O12
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=CC(=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)C(=O)NC8=CN(C(=C8)C(=O)NC9=CN(C(=C9)C(=O)NC1=CN(C(=C1)C(=O)NCCC(=N)N)C)C)C
InChI
InChI=1S/C72H81N27O12/c1-91-31-43(19-49(91)64(103)79-13-10-58(73)74)85-70(109)55-25-46(34-97(55)7)88-67(106)52-22-40(28-94(52)4)82-61(100)37-16-38(62(101)83-41-23-53(95(5)29-41)68(107)89-47-26-56(98(8)35-47)71(110)86-44-20-50(92(2)32-44)65(104)80-14-11-59(75)76)18-39(17-37)63(102)84-42-24-54(96(6)30-42)69(108)90-48-27-57(99(9)36-48)72(111)87-45-21-51(93(3)33-45)66(105)81-15-12-60(77)78/h16-36H,10-15H2,1-9H3,(H3,73,74)(H3,75,76)(H3,77,78)(H,79,103)(H,80,104)(H,81,105)(H,82,100)(H,83,101)(H,84,102)(H,85,109)(H,86,110)(H,87,111)(H,88,106)(H,89,107)(H,90,108)
InChIKey
LVHRQKBMHIHCEL-UHFFFAOYSA-N
Compound name
1-N,3-N,5-N-tris[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3,5-tricarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1515.6558 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1516.6631 384.0
[M+Na]+ 1538.6450 386.5
[M-H]- 1514.6485 387.7
[M+NH4]+ 1533.6896 386.0
[M+K]+ 1554.6190 393.3
[M+H-H2O]+ 1498.6531 362.0
[M+HCOO]- 1560.6540 382.1
[M+CH3COO]- 1574.6697 380.4
[M+Na-2H]- 1536.6305 398.1
[M]+ 1515.6553 415.5
[M]- 1515.6563 415.5
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

No patent data available for this compound.