CID 177843048

Pinnatoxins g

Structural Information

Molecular Formula
C42H63NO7
SMILES
C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5C([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)C(CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)C=C
InChI
InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35?,36-,37+,38?,39+,40+,41+,42+/m0/s1
InChIKey
HHJLLPFQZCUZAJ-ZIZGOACKSA-N
Compound name
(1R,3R,7R,10R,14S,23R,24S,26R,31S,32S,33R,35R)-29-ethenyl-11,23,24,35-tetramethyl-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-diene-11,34-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.46045 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.46773 246.1
[M+Na]+ 716.44967 246.6
[M-H]- 692.45317 246.6
[M+NH4]+ 711.49427 251.7
[M+K]+ 732.42361 242.0
[M+H-H2O]+ 676.45771 238.1
[M+HCOO]- 738.45865 228.2
[M+CH3COO]- 752.47430 243.9
[M+Na-2H]- 714.43512 236.6
[M]+ 693.45990 234.7
[M]- 693.46100 234.7
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.