CID 205395

N,n'-bis-tetracyclinomethylene n,n'-dimethylethylene diamine [french]

Structural Information

Molecular Formula
C50H60N6O16
SMILES
CC1(C2CC3C(C(C(C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)NC(=NC)CCC(=NC)NC(=O)C5C(C(C6CC7C(=C(C8=C(C7(C)O)C=CC=C8O)O)C(=O)C6(C5=O)O)N(C)C)O)O)N(C)C)O
InChI
InChI=1S/C50H60N6O16/c1-47(69)19-11-9-13-25(57)29(19)37(59)31-21(47)17-23-35(55(5)6)39(61)33(43(65)49(23,71)41(31)63)45(67)53-27(51-3)15-16-28(52-4)54-46(68)34-40(62)36(56(7)8)24-18-22-32(42(64)50(24,72)44(34)66)38(60)30-20(48(22,2)70)12-10-14-26(30)58/h9-14,21-24,33-36,39-40,57-62,69-72H,15-18H2,1-8H3,(H,51,53,67)(H,52,54,68)
InChIKey
WZVZBQKHOOPCCS-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-N-[C-[3-[[4-(dimethylamino)-3,6,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carbonyl]amino]-3-methyliminopropyl]-N-methylcarbonimidoyl]-3,6,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1000.40656 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.4138 300.6
[M+Na]+ 1023.3958 302.2
[M+NH4]+ 1018.4404 304.4
[M+K]+ 1039.3697 304.3
[M-H]- 999.39928 299.8
[M+Na-2H]- 1021.3812 323.5
[M]+ 1000.4060 303.4
[M]- 1000.4071 303.4
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.