CID 6440840

Ys 822a

Structural Information

Molecular Formula
C37H59NO14
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC/2CC3C(C(CC(O3)(CC(CC(C(CCC(=O)OC(CCC/C=C\C=C\C=C\C=C2)C(C)C)O)O)O)O)O)C(=O)O)O)N)O
InChI
InChI=1S/C37H59NO14/c1-21(2)28-14-12-10-8-6-4-5-7-9-11-13-24(50-36-34(45)32(38)33(44)22(3)49-36)18-29-31(35(46)47)27(42)20-37(48,52-29)19-23(39)17-26(41)25(40)15-16-30(43)51-28/h4-9,11,13,21-29,31-34,36,39-42,44-45,48H,10,12,14-20,38H2,1-3H3,(H,46,47)/b5-4+,8-6-,9-7+,13-11+/t22-,23?,24?,25?,26?,27?,28?,29?,31?,32+,33-,34+,36+,37?/m1/s1
InChIKey
HCAJMOSNTHQEGE-HEVHWGFOSA-N
Compound name
(15Z,17E,19E,21E)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

741.39355 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.40083 271.4
[M+Na]+ 764.38277 273.2
[M-H]- 740.38627 266.4
[M+NH4]+ 759.42737 270.5
[M+K]+ 780.35671 261.6
[M+H-H2O]+ 724.39081 248.1
[M+HCOO]- 786.39175 271.6
[M+CH3COO]- 800.40740 274.8
[M+Na-2H]- 762.36822 293.5
[M]+ 741.39300 279.0
[M]- 741.39410 279.0
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