CID 73419

Solanocapsine

Structural Information

Molecular Formula
C27H46N2O2
SMILES
C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O
InChI
InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1
InChIKey
ZPTJKUUQUDRHTL-QAQRTNARSA-N
Compound name
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

430.35593 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.36321 209.3
[M+Na]+ 453.34515 211.4
[M-H]- 429.34865 209.0
[M+NH4]+ 448.38975 226.5
[M+K]+ 469.31909 204.0
[M+H-H2O]+ 413.35319 199.3
[M+HCOO]- 475.35413 203.9
[M+CH3COO]- 489.36978 212.4
[M+Na-2H]- 451.33060 204.5
[M]+ 430.35538 194.9
[M]- 430.35648 194.9
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

patents stripe