CID 6446514

Juvenimicin b3

Structural Information

Molecular Formula
C31H53NO9
SMILES
CCC1C(/C=C(/C=C\C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(CC(O2)C)N(C)C)O)CCO)C)\C)CO
InChI
InChI=1S/C31H53NO9/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/h9-10,13,19-24,26-27,29-31,33-34,36,38H,8,11-12,14-17H2,1-7H3/b10-9-,18-13+
InChIKey
JVTZOZKNVJCKPG-FMPTWKBHSA-N
Compound name
(11Z,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-7-(2-hydroxyethyl)-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.37928 238.8
[M+Na]+ 606.36122 243.9
[M+NH4]+ 601.40582 238.2
[M+K]+ 622.33516 242.4
[M-H]- 582.36472 242.1
[M+Na-2H]- 604.34667 234.6
[M]+ 583.37145 239.5
[M]- 583.37255 239.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.