CID 72519

Nonactin

Structural Information

Molecular Formula
C40H64O12
SMILES
C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C
InChI
InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-
InChIKey
RMIXHJPMNBXMBU-QIIXEHPYSA-N
Compound name
(1S,2S,5S,7S,10R,11R,14R,16R,19S,20S,23S,25S,28R,29R,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

108
References

5030
Patents

736.43976 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.44704 253.5
[M+Na]+ 759.42898 251.5
[M-H]- 735.43248 251.3
[M+NH4]+ 754.47358 253.4
[M+K]+ 775.40292 260.7
[M+H-H2O]+ 719.43702 244.9
[M+HCOO]- 781.43796 254.7
[M+CH3COO]- 795.45361 258.0
[M+Na-2H]- 757.41443 263.0
[M]+ 736.43921 252.4
[M]- 736.44031 252.4
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.