CID 72715816

4-o-methylrhodomycin d

Structural Information

Molecular Formula
C29H33NO11
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=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
InChI
InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/t11-,13-,15-,16-,22-,23+,29+/m0/s1
InChIKey
KPBSBYSJFXROOJ-FUXNZPHBSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.2054 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.21268 232.5
[M+Na]+ 594.19462 237.2
[M-H]- 570.19812 235.9
[M+NH4]+ 589.23922 236.7
[M+K]+ 610.16856 238.2
[M+H-H2O]+ 554.20266 223.6
[M+HCOO]- 616.20360 235.0
[M+CH3COO]- 630.21925 261.4
[M+Na-2H]- 592.18007 255.2
[M]+ 571.20485 235.4
[M]- 571.20595 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.