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]+ 1023.3506 319.0
[M+Na]+ 1045.3325 324.0
[M-H]- 1021.3360 318.5
[M+NH4]+ 1040.3771 322.0
[M+K]+ 1061.3065 319.0
[M+H-H2O]+ 1005.3406 311.0
[M+HCOO]- 1067.3415 321.9
[M+CH3COO]- 1081.3572 323.7
[M+Na-2H]- 1043.3180 349.1
[M]+ 1022.3428 341.3
[M]- 1022.3438 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.