CID 159300

10-hydroxy-13-deoxycarminomycin

Structural Information

Molecular Formula
C26H29NO10
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1O)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/C26H29NO10/c1-3-26(35)8-13(37-14-7-11(27)20(29)9(2)36-14)16-19(25(26)34)24(33)17-18(23(16)32)22(31)15-10(21(17)30)5-4-6-12(15)28/h4-6,9,11,13-14,20,25,28-29,32-35H,3,7-8,27H2,1-2H3/t9-,11-,13-,14-,20+,25+,26+/m0/s1
InChIKey
LKBBOPGQDRPCDS-YAOXHJNESA-N
Compound name
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

9053
Patents

515.17914 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.18642 221.3
[M+Na]+ 538.16836 227.2
[M-H]- 514.17186 222.9
[M+NH4]+ 533.21296 226.9
[M+K]+ 554.14230 226.1
[M+H-H2O]+ 498.17640 213.2
[M+HCOO]- 560.17734 222.7
[M+CH3COO]- 574.19299 247.5
[M+Na-2H]- 536.15381 219.0
[M]+ 515.17859 220.2
[M]- 515.17969 220.2
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

patents stripe