CID 10009567

Elloramycin

Structural Information

Molecular Formula
C32H36O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC
InChI
InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1
InChIKey
OYEXGNNKRQPUBW-FJYHMNRNSA-N
Compound name
methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-7H-tetracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

36
Patents

660.20544 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.21272 242.6
[M+Na]+ 683.19466 247.9
[M-H]- 659.19816 240.4
[M+NH4]+ 678.23926 244.3
[M+K]+ 699.16860 234.8
[M+H-H2O]+ 643.20270 233.1
[M+HCOO]- 705.20364 246.3
[M+CH3COO]- 719.21929 277.3
[M+Na-2H]- 681.18011 264.3
[M]+ 660.20489 251.8
[M]- 660.20599 251.8
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