CID 6338012

Carminazine

Structural Information

Molecular Formula
C52H54N4O18
SMILES
CC1OC(CC(C1O)N)OC2C3=C(C(=C4C(=O)C5=C(C(=O)C4=C3O)C(=CC=C5)O)O)CC(C2)(O)/C(=N/N=C(/C6(CC7=C(C(=C8C(=O)C9=C(C(=O)C8=C7O)C=CC=C9O)O)C(C6)OC1OC(C(C(C1)N)O)C)O)\C)/C
InChI
InChI=1S/C52H54N4O18/c1-17-41(59)25(53)11-31(71-17)73-29-15-51(69,13-23-35(29)49(67)39-37(45(23)63)43(61)21-7-5-9-27(57)33(21)47(39)65)19(3)55-56-20(4)52(70)14-24-36(30(16-52)74-32-12-26(54)42(60)18(2)72-32)50(68)40-38(46(24)64)44(62)22-8-6-10-28(58)34(22)48(40)66/h5-10,17-18,25-26,29-32,41-42,57-60,63-64,67-70H,11-16,53-54H2,1-4H3/b55-19+,56-20+
InChIKey
GFSVILJWNBKADB-UNKWUQKMSA-N
Compound name
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[(E)-N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-C-methylcarbonimidoyl]-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1022.3433 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.350576 319.0
[M+Na]+ 1045.332518 324.0
[M-H]- 1021.336024 318.5
[M+NH4]+ 1040.377123 322.0
[M+K]+ 1061.306458 319.0
[M+H-H2O]+ 1005.340560 311.0
[M+HCOO]- 1067.341501 321.9
[M+CH3COO]- 1081.357151 323.7
[M+Na-2H]- 1043.317966 349.1
[M]+ 1022.34275142 341.3
[M]- 1022.34384858 341.3
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.