CID 10677859

Carboxyyessotoxin

Structural Information

Molecular Formula
C55H82O23S2
SMILES
C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C@H]5[C@H](O4)C[C@H]6[C@H](O5)C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C)[C@H](O2)[C@@](C)(/C=C/[C@@H](CC=C)C(=O)O)O)O[C@@]1([C@@H]9O)C)C
InChI
InChI=1S/C55H82O23S2/c1-9-10-29(50(57)58)12-14-51(4,59)49-28(3)19-38-37(73-49)25-45-55(8,76-38)48(56)47-41(72-45)23-40-46(74-47)27(2)11-15-53(6)43(71-40)26-42-54(7,78-53)16-13-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)52(5,75-39)17-18-66-79(60,61)62/h9,12,14,27,29-49,56,59H,1,3,10-11,13,15-26H2,2,4-8H3,(H,57,58)(H,60,61,62)(H,63,64,65)/b14-12+/t27-,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48+,49-,51+,52+,53-,54+,55-/m0/s1
InChIKey
BQABHFBKXNDLTF-CDKUGOBNSA-N
Compound name
(E,2R,5R)-5-hydroxy-5-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-sulfooxy-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-40-yl]-2-prop-2-enylhex-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1174.4689 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.476176 283.9
[M+Na]+ 1197.458118 280.8
[M-H]- 1173.461624 281.2
[M+NH4]+ 1192.502723 283.2
[M+K]+ 1213.432058 278.9
[M+H-H2O]+ 1157.466160 286.9
[M+HCOO]- 1219.467101 283.9
[M+CH3COO]- 1233.482751 285.3
[M+Na-2H]- 1195.443566 294.7
[M]+ 1174.46835142 288.1
[M]- 1174.46944858 288.1
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.