CID 6440887

Mycotrienin i

Structural Information

Molecular Formula
C36H48N2O8
SMILES
C[C@@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(/[C@@H]1O)\C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3
InChI
InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5+,12-7+,18-11+,23-14+/t24-,25-,29+,31+,33+/m1/s1
InChIKey
WWUVMHRJRCRFSL-NXBJUTJHSA-N
Compound name
[(5R,6E,8E,10E,13S,14S,15R,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

636.34106 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.34834 247.3
[M+Na]+ 659.33028 244.4
[M-H]- 635.33378 247.4
[M+NH4]+ 654.37488 242.4
[M+K]+ 675.30422 242.7
[M+H-H2O]+ 619.33832 242.0
[M+HCOO]- 681.33926 249.3
[M+CH3COO]- 695.35491 259.0
[M+Na-2H]- 657.31573 237.2
[M]+ 636.34051 237.7
[M]- 636.34161 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