CID 16396458

Germbudine or neogermbudine

Structural Information

Molecular Formula
C37H59NO12
SMILES
CCC(C)C(=O)O[C@H]1C(C2C(CN3C[C@H](CCC3[C@@]2(C)O)C)C4[C@@]1(C5[C@@H](CC6[C@]7(C(CCC6([C@]5(C4)O7)C)OC(=O)C(C)(C(C)O)O)O)O)O)O
InChI
InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18?,19?,20?,21?,22+,23?,24?,25?,26?,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1
InChIKey
LWSPRPDSPCBAKK-WNERTKKASA-N
Compound name
[(6S,10S,13S,14S,16R,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2,3-dihydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.40375 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.41103 273.8
[M+Na]+ 732.39297 275.3
[M-H]- 708.39647 270.7
[M+NH4]+ 727.43757 274.0
[M+K]+ 748.36691 272.1
[M+H-H2O]+ 692.40101 262.0
[M+HCOO]- 754.40195 275.1
[M+CH3COO]- 768.41760 278.2
[M+Na-2H]- 730.37842 284.4
[M]+ 709.40320 277.9
[M]- 709.40430 277.9
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.