CID 23724537

Mycinamicin vi

Structural Information

Molecular Formula
C35H57NO11
SMILES
CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O
InChI
InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChIKey
ORPUAOXOPLNKNG-GEUQSOIWSA-N
Compound name
(3E,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

667.3932 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.40048 265.3
[M+Na]+ 690.38242 265.0
[M-H]- 666.38592 271.0
[M+NH4]+ 685.42702 256.6
[M+K]+ 706.35636 268.5
[M+H-H2O]+ 650.39046 260.4
[M+HCOO]- 712.39140 265.2
[M+CH3COO]- 726.40705 274.9
[M+Na-2H]- 688.36787 305.7
[M]+ 667.39265 290.5
[M]- 667.39375 290.5
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