CID 6441950

Izenamicin b(sub 3)

Structural Information

Molecular Formula
C31H51NO9
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)CC=O)C)\C)CO
InChI
InChI=1S/C31H51NO9/c1-8-27-23(17-34)13-18(2)9-10-25(35)19(3)14-22(11-12-33)30(21(5)26(36)16-28(37)40-27)41-31-29(38)24(32(6)7)15-20(4)39-31/h9-10,12-13,19-24,26-27,29-31,34,36,38H,8,11,14-17H2,1-7H3/b10-9+,18-13+/t19-,20-,21+,22+,23-,24+,26-,27-,29-,30-,31+/m1/s1
InChIKey
GOYLWILZRUOCQE-FUZZWQSMSA-N
Compound name
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

34
Patents

581.3564 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.36368 236.9
[M+Na]+ 604.34562 242.6
[M+NH4]+ 599.39022 236.4
[M+K]+ 620.31956 240.7
[M-H]- 580.34912 240.5
[M+Na-2H]- 602.33107 233.2
[M]+ 581.35585 237.7
[M]- 581.35695 237.7
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