CID 90479349

Germitrine

Structural Information

Molecular Formula
C39H61NO12
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)(CC)O)O)C)OC(=O)C)O)O
InChI
InChI=1S/C39H61NO12/c1-9-20(4)32(43)51-31-29(42)28-22(18-40-17-19(3)11-12-26(40)36(28,8)46)23-16-37-30(38(23,31)47)24(49-21(5)41)15-25-34(37,6)14-13-27(39(25,48)52-37)50-33(44)35(7,45)10-2/h19-20,22-31,42,45-48H,9-18H2,1-8H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+,29+,30+,31-,34-,35-,36+,37+,38-,39+/m0/s1
InChIKey
FLFCQWMYNRYARR-WBIXJPJDSA-N
Compound name
[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-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)-2-hydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

735.4194 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.42668 277.9
[M+Na]+ 758.40862 279.6
[M-H]- 734.41212 275.4
[M+NH4]+ 753.45322 278.1
[M+K]+ 774.38256 274.8
[M+H-H2O]+ 718.41666 266.0
[M+HCOO]- 780.41760 279.3
[M+CH3COO]- 794.43325 282.2
[M+Na-2H]- 756.39407 288.5
[M]+ 735.41885 282.4
[M]- 735.41995 282.4
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.