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 225.2
[M+Na]+ 566.16332 227.7
[M-H]- 542.16682 218.8
[M+NH4]+ 561.20792 224.7
[M+K]+ 582.13726 230.1
[M+H-H2O]+ 526.17136 217.3
[M+HCOO]- 588.17230 226.9
[M+CH3COO]- 602.18795 253.8
[M+Na-2H]- 564.14877 246.5
[M]+ 543.17355 235.4
[M]- 543.17465 235.4
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.