CID 171990360

Iezoside

Structural Information

Molecular Formula
C37H59N3O7S
SMILES
CC/C=C(\C)/C=C/C([C@H](C)/C(=C/C=C(\C)/C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C1=NC=CS1)/C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)OC
InChI
InChI=1S/C37H59N3O7S/c1-13-14-23(4)15-18-30(47-37-33(45-12)32(44-11)31(41)28(9)46-37)26(7)24(5)16-17-25(6)36(43)40(10)27(8)34(42)39-29(21-22(2)3)35-38-19-20-48-35/h14-20,22,26-33,37,41H,13,21H2,1-12H3,(H,39,42)/b18-15+,23-14+,24-16+,25-17+/t26-,27-,28+,29+,30?,31+,32-,33-,37+/m1/s1
InChIKey
MCOPSPJIVBHIRG-WFBMLZIGSA-N
Compound name
(2E,4E,6R,8E,10E)-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-N,2,5,6,10-pentamethyl-N-[(2R)-1-[[(1S)-3-methyl-1-(1,3-thiazol-2-yl)butyl]amino]-1-oxopropan-2-yl]trideca-2,4,8,10-tetraenamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.40735 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.41463 265.0
[M+Na]+ 712.39657 282.8
[M-H]- 688.40007 273.4
[M+NH4]+ 707.44117 284.4
[M+K]+ 728.37051 280.1
[M+H-H2O]+ 672.40461 264.6
[M+HCOO]- 734.40555 262.1
[M+CH3COO]- 748.42120 286.2
[M+Na-2H]- 710.38202 253.5
[M]+ 689.40680 265.0
[M]- 689.40790 265.0
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.