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 305.3
[M+Na]+ 1045.3325 306.8
[M+NH4]+ 1040.3771 308.2
[M+K]+ 1061.3065 311.9
[M-H]- 1021.3360 304.0
[M+Na-2H]- 1043.3180 328.7
[M]+ 1022.3428 307.2
[M]- 1022.3438 307.2
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.