CID 42627031

4-methoxy-e-rhodomycin t

Structural Information

Molecular Formula
C31H37NO11
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(C)C)O
InChI
InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1
InChIKey
XSSVYBYWQBNYOH-QJIXERIWSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-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
2
Annotation Hits

0
References

0
Patents

599.23663 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.24391 237.7
[M+Na]+ 622.22585 241.5
[M-H]- 598.22935 242.4
[M+NH4]+ 617.27045 241.5
[M+K]+ 638.19979 243.8
[M+H-H2O]+ 582.23389 228.5
[M+HCOO]- 644.23483 240.6
[M+CH3COO]- 658.25048 269.6
[M+Na-2H]- 620.21130 233.9
[M]+ 599.23608 243.0
[M]- 599.23718 243.0
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.