CID 126779

10-carboxy-3-deoxycarminomycin

Structural Information

Molecular Formula
C27H29NO11
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
InChI
InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1
InChIKey
MMYTYGXIKKVLES-AGMCFEMXSA-N
Compound name
(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

543.1741 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.18138 223.2
[M+Na]+ 566.16332 231.0
[M+NH4]+ 561.20792 226.1
[M+K]+ 582.13726 227.2
[M-H]- 542.16682 224.2
[M+Na-2H]- 564.14877 239.3
[M]+ 543.17355 224.1
[M]- 543.17465 224.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.