CID 165362876

Pinnatoxin e

Structural Information

Molecular Formula
C45H69NO10
SMILES
C[C@H]1C[C@@H]2[C@@H]3[C@H]4C=C(CC[C@@]45C[C@@H]([C@H](CN=C5CCCC(=C)C[C@@H]6CC[C@@]([C@@]7(O6)CC[C@]8(O7)C[C@@H]([C@@H]([C@@H](O8)C[C@@](C1)(O2)O3)O)C)(C)O)C)C)[C@H](CCC(=O)O)O
InChI
InChI=1S/C45H69NO10/c1-26-8-7-9-37-42(22-28(3)30(5)25-46-37)15-12-31(34(47)10-11-38(48)49)20-33(42)40-35-19-27(2)21-44(53-35,55-40)24-36-39(50)29(4)23-43(54-36)16-17-45(56-43)41(6,51)14-13-32(18-26)52-45/h20,27-30,32-36,39-40,47,50-51H,1,7-19,21-25H2,2-6H3,(H,48,49)/t27-,28-,29-,30-,32-,33+,34-,35+,36-,39-,40-,41+,42+,43-,44-,45+/m0/s1
InChIKey
UHUWABBDQXWCRL-YUHUXZIXSA-N
Compound name
(4S)-4-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-4-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

783.4921 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.49938 258.8
[M+Na]+ 806.48132 257.5
[M+NH4]+ 801.52592 257.7
[M+K]+ 822.45526 265.6
[M-H]- 782.48482 252.9
[M+Na-2H]- 804.46677 265.1
[M]+ 783.49155 256.2
[M]- 783.49265 256.2
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