CID 90657384

Mycinamicin i

Structural Information

Molecular Formula
C37H61NO12
SMILES
CC[C@@H]1[C@H]([C@H]2[C@@H](O2)/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
InChI
InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28-,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1
InChIKey
QABCJBNUVVMWAL-XNABIBRNSA-N
Compound name
(1S,2R,3R,6E,8S,9S,10S,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4
Patents

711.4194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.42668 272.8
[M+Na]+ 734.40862 277.6
[M-H]- 710.41212 268.5
[M+NH4]+ 729.45322 273.1
[M+K]+ 750.38256 263.3
[M+H-H2O]+ 694.41666 256.5
[M+HCOO]- 756.41760 274.3
[M+CH3COO]- 770.43325 286.7
[M+Na-2H]- 732.39407 297.7
[M]+ 711.41885 279.9
[M]- 711.41995 279.9
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.