CID 197259

Urdamycin g

Structural Information

Molecular Formula
C37H46O14
SMILES
C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)O)O
InChI
InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1
InChIKey
NXMILGRUJOPZOM-WCWCMWHBSA-N
Compound name
(3R,4aR,12bS)-3,4a,8-trihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

714.28876 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.29604 257.9
[M+Na]+ 737.27798 260.9
[M-H]- 713.28148 252.9
[M+NH4]+ 732.32258 258.5
[M+K]+ 753.25192 253.4
[M+H-H2O]+ 697.28602 250.3
[M+HCOO]- 759.28696 260.2
[M+CH3COO]- 773.30261 263.7
[M+Na-2H]- 735.26343 281.4
[M]+ 714.28821 265.6
[M]- 714.28931 265.6
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