CID 133065717

Germitetrine b

Structural Information

Molecular Formula
C41H63NO14
SMILES
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)OC(=O)C)O)O)C)OC(=O)C)O)O
InChI
InChI=1S/C41H63NO14/c1-10-20(3)34(46)55-33-31(45)30-24(18-42-17-19(2)11-12-28(42)38(30,9)49)25-16-39-32(40(25,33)50)26(53-23(6)44)15-27-36(39,7)14-13-29(41(27,51)56-39)54-35(47)37(8,48)21(4)52-22(5)43/h19-21,24-33,45,48-51H,10-18H2,1-9H3/t19-,20+,21+,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,36-,37-,38+,39-,40-,41+/m0/s1
InChIKey
KBGNYIWYDYVUFP-LXLRLIQISA-N
Compound name
[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25S)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.42487 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.43215 284.9
[M+Na]+ 816.41409 285.5
[M-H]- 792.41759 283.9
[M+NH4]+ 811.45869 285.2
[M+K]+ 832.38803 280.1
[M+H-H2O]+ 776.42213 272.6
[M+HCOO]- 838.42307 286.1
[M+CH3COO]- 852.43872 288.9
[M+Na-2H]- 814.39954 296.7
[M]+ 793.42432 291.8
[M]- 793.42542 291.8
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.