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
2
Annotation Hits

0
References

2
Patents

793.42487 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.432146 284.9
[M+Na]+ 816.414088 285.5
[M-H]- 792.417594 283.9
[M+NH4]+ 811.458693 285.2
[M+K]+ 832.388028 280.1
[M+H-H2O]+ 776.422130 272.6
[M+HCOO]- 838.423071 286.1
[M+CH3COO]- 852.438721 288.9
[M+Na-2H]- 814.399536 296.7
[M]+ 793.42432142 291.8
[M]- 793.42541858 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.