CID 126779

10-carboxy-13-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

3
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]+ 544.181376 225.2
[M+Na]+ 566.163318 227.7
[M-H]- 542.166824 218.8
[M+NH4]+ 561.207923 224.7
[M+K]+ 582.137258 230.1
[M+H-H2O]+ 526.171360 217.3
[M+HCOO]- 588.172301 226.9
[M+CH3COO]- 602.187951 253.8
[M+Na-2H]- 564.148766 246.5
[M]+ 543.17355142 235.4
[M]- 543.17464858 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.