CID 11092114

Novamethymycin(1+)

Structural Information

Molecular Formula
C25H43NO8
SMILES
C[C@H]1C[C@H](C(=O)/C=C/[C@]([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)O)C
InChI
InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1
InChIKey
HYJMTIGQCJGKFQ-CGNAQTDSSA-N
Compound name
(3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-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

2
References

2
Patents

485.29886 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.30614 212.3
[M+Na]+ 508.28808 218.1
[M+NH4]+ 503.33268 214.6
[M+K]+ 524.26202 215.6
[M-H]- 484.29158 215.1
[M+Na-2H]- 506.27353 210.7
[M]+ 485.29831 213.2
[M]- 485.29941 213.2
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