CID 171990431

Iezoside b

Structural Information

Molecular Formula
C36H57N3O7S
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)O
InChI
InChI=1S/C36H57N3O7S/c1-12-13-22(4)14-17-29(46-36-31(41)32(44-11)30(40)27(9)45-36)25(7)23(5)15-16-24(6)35(43)39(10)26(8)33(42)38-28(20-21(2)3)34-37-18-19-47-34/h13-19,21,25-32,36,40-41H,12,20H2,1-11H3,(H,38,42)/b17-14+,22-13+,23-15+,24-16+/t25-,26-,27+,28+,29?,30+,31-,32-,36+/m1/s1
InChIKey
SSJARPTWIMSGSF-VXPNQAIASA-N
Compound name
(2E,4E,6R,8E,10E)-7-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-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

675.3917 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.39898 268.0
[M+Na]+ 698.38092 276.3
[M-H]- 674.38442 267.5
[M+NH4]+ 693.42552 276.5
[M+K]+ 714.35486 261.2
[M+H-H2O]+ 658.38896 260.7
[M+HCOO]- 720.38990 255.2
[M+CH3COO]- 734.40555 281.8
[M+Na-2H]- 696.36637 249.3
[M]+ 675.39115 258.0
[M]- 675.39225 258.0
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.