CID 443828

Rhodomycinone d

Structural Information

Molecular Formula
C28H31NO11
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)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/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/t10-,12-,14-,15-,21-,22+,28+/m0/s1
InChIKey
CADJZGPRUYOSGU-QWWLYEKJSA-N
Compound name
methyl (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-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

51
Patents

557.1897 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.19698 229.0
[M+Na]+ 580.17892 233.8
[M-H]- 556.18242 231.4
[M+NH4]+ 575.22352 233.1
[M+K]+ 596.15286 234.4
[M+H-H2O]+ 540.18696 220.6
[M+HCOO]- 602.18790 230.4
[M+CH3COO]- 616.20355 257.3
[M+Na-2H]- 578.16437 250.8
[M]+ 557.18915 230.1
[M]- 557.19025 230.1
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

patents stripe