CID 11226684

Epoxomicin

Structural Information

Molecular Formula
C28H50N4O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C
InChI
InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1
InChIKey
DOGIDQKFVLKMLQ-JTHVHQAWSA-N
Compound name
(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

442
References

3850
Patents

554.3679 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.37518 221.6
[M+Na]+ 577.35712 240.5
[M-H]- 553.36062 237.8
[M+NH4]+ 572.40172 242.0
[M+K]+ 593.33106 238.7
[M+H-H2O]+ 537.36516 229.4
[M+HCOO]- 599.36610 204.9
[M+CH3COO]- 613.38175 269.5
[M+Na-2H]- 575.34257 220.1
[M]+ 554.36735 222.9
[M]- 554.36845 222.9
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