CID 90478953

Germidine

Structural Information

Molecular Formula
C34H53NO10
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)O)C)O)O)O
InChI
InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-28-26(38)25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34+/m0/s1
InChIKey
OPCXCFMPHIBOMS-ROYCHNIZSA-N
Compound name
[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

635.36694 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.37422 261.4
[M+Na]+ 658.35616 263.2
[M-H]- 634.35966 257.5
[M+NH4]+ 653.40076 261.5
[M+K]+ 674.33010 260.5
[M+H-H2O]+ 618.36420 250.3
[M+HCOO]- 680.36514 263.0
[M+CH3COO]- 694.38079 266.3
[M+Na-2H]- 656.34161 271.7
[M]+ 635.36639 264.7
[M]- 635.36749 264.7
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

No patent data available for this compound.