CID 5282033

Neomethymycin(1+)

Structural Information

Molecular Formula
C25H43NO7
SMILES
C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)C)C
InChI
InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1
InChIKey
UEIVQYHYALXCBD-OTUJEKPESA-N
Compound name
(3R,4S,5S,7R,9E,11R,12S)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

368
Patents

469.30396 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.31124 211.8
[M+Na]+ 492.29318 218.6
[M+NH4]+ 487.33778 213.6
[M+K]+ 508.26712 216.7
[M-H]- 468.29668 215.7
[M+Na-2H]- 490.27863 209.2
[M]+ 469.30341 213.1
[M]- 469.30451 213.1
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