CID 5282034

Methymycin(1+)

Structural Information

Molecular Formula
C25H43NO7
SMILES
CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O
InChI
InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1
InChIKey
HUKYPYXOBINMND-HYUJHOPRSA-N
Compound name
(3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

1006
Patents

469.30396 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.31124 210.4
[M+Na]+ 492.29318 217.6
[M+NH4]+ 487.33778 213.8
[M+K]+ 508.26712 213.3
[M-H]- 468.29668 214.4
[M+Na-2H]- 490.27863 210.0
[M]+ 469.30341 212.0
[M]- 469.30451 212.0
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

patents stripe