CID 20055080

Brevetoxin c

Structural Information

Molecular Formula
C49H69ClO14
SMILES
C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@H](O2)CC(=O)CCl)O)C)C)(O[C@@]6(CC5)C)C
InChI
InChI=1S/C49H69ClO14/c1-24-13-30-35(21-47(5)37(57-30)19-34-44(63-47)25(2)14-42(53)59-34)56-29-10-12-46(4)38(60-43(24)29)20-39-48(6,64-46)22-41-45(3,62-39)11-8-9-28-31(58-41)17-33-32(55-28)18-40-49(7,61-33)36(52)16-27(54-40)15-26(51)23-50/h8-9,14,24,27-41,43-44,52H,10-13,15-23H2,1-7H3/b9-8-/t24-,27-,28-,29+,30+,31+,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,43-,44-,45+,46-,47+,48+,49+/m1/s1
InChIKey
LLWZTLRNRYPFBO-MDNNOPBSSA-N
Compound name
(1R,3S,5R,7S,9R,11S,12S,14S,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-14-(3-chloro-2-oxopropyl)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.43756 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.444836 275.7
[M+Na]+ 939.426778 270.3
[M-H]- 915.430284 271.4
[M+NH4]+ 934.471383 273.5
[M+K]+ 955.400718 266.6
[M+H-H2O]+ 899.434820 275.9
[M+HCOO]- 961.435761 274.4
[M+CH3COO]- 975.451411 275.9
[M+Na-2H]- 937.412226 283.7
[M]+ 916.43701142 276.6
[M]- 916.43810858 276.6
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.