CID 438227

Nsc626666

Structural Information

Molecular Formula
C54H64N8O8
SMILES
CC1=C(C(=C2C3=C4C5=C6C(=C13)C(=C(C(=C6C(=O)C7=C(C(=C(C(=C57)C8=C4C(=C(C(=C8O)CN9CCN(CC9)C)O)C2=O)O)CN1CCN(CC1)C)O)O)CN1CCN(CC1)C)C)O)CN1CCN(CC1)C
InChI
InChI=1S/C54H64N8O8/c1-27-29(23-59-15-7-55(3)8-16-59)47(63)43-35-33(27)34-28(2)30(24-60-17-9-56(4)10-18-60)48(64)44-36(34)38-37(35)39-41(49(65)31(51(67)45(39)53(43)69)25-61-19-11-57(5)12-20-61)42-40(38)46(54(44)70)52(68)32(50(42)66)26-62-21-13-58(6)14-22-62/h63-68H,7-26H2,1-6H3
InChIKey
OZBVBHLCZIPQIK-UHFFFAOYSA-N
Compound name
5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,12,17,23-tetrakis[(4-methylpiperazin-1-yl)methyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.48474 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.49202 277.6
[M+Na]+ 975.47396 285.5
[M-H]- 951.47746 266.3
[M+NH4]+ 970.51856 278.0
[M+K]+ 991.44790 269.0
[M+H-H2O]+ 935.48200 266.8
[M+HCOO]- 997.48294 279.0
[M+CH3COO]- 1011.4986 281.6
[M+Na-2H]- 973.45941 281.2
[M]+ 952.48419 299.6
[M]- 952.48529 299.6
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.