CID 6440888

Mycotrienin ii

Structural Information

Molecular Formula
C36H50N2O8
SMILES
C[C@@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=CC(=C2O)CC/C=C(/[C@@H]1O)\C)O)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3
InChI
InChI=1S/C36H50N2O8/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/h5-7,11-12,14,18,20-21,24-26,29,31,33,39,41-42H,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
VVJDHJZQBGWPEQ-NXBJUTJHSA-N
Compound name
[(5R,6E,8E,10E,13S,14S,15R,16E)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

31
Patents

638.3567 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.36398 242.7
[M+Na]+ 661.34592 248.0
[M+NH4]+ 656.39052 242.5
[M+K]+ 677.31986 245.3
[M-H]- 637.34942 244.2
[M+Na-2H]- 659.33137 242.5
[M]+ 638.35615 242.7
[M]- 638.35725 242.7
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