CID 135563655

Pectenotoxin-11

Structural Information

Molecular Formula
C47H70O15
SMILES
C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2[C@H]([C@@H]3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)[C@]56CC[C@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CC[C@]9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)C)C)C)/C)O)O
InChI
InChI=1S/C47H70O15/c1-25-10-11-31-37(35(49)40(55-31)47(53)38(50)27(3)14-20-54-47)56-41(52)28(4)30-9-8-15-45(57-30)17-12-32(58-45)39(51)44(7)23-29(48)36(61-44)33-24-43(6)18-19-46(59-33,62-43)34-13-16-42(5,60-34)22-26(2)21-25/h10-11,21,26-28,30-40,49-51,53H,8-9,12-20,22-24H2,1-7H3/b11-10+,25-21+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,42+,43-,44+,45+,46-,47-/m0/s1
InChIKey
ASJMRRUHURWTNM-NCWQDUMVSA-N
Compound name
(1S,2R,5R,7R,8E,10E,12R,14S,15S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-15,28-dihydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

874.4715 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.47878 254.8
[M+Na]+ 897.46072 253.1
[M-H]- 873.46422 255.0
[M+NH4]+ 892.50532 255.7
[M+K]+ 913.43466 262.9
[M+H-H2O]+ 857.46876 252.2
[M+HCOO]- 919.46970 257.0
[M+CH3COO]- 933.48535 260.0
[M+Na-2H]- 895.44617 263.7
[M]+ 874.47095 256.6
[M]- 874.47205 256.6
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.