CID 131752016

[34-hydroxy-13-(2-hydroxyethyl)-40-[(3e)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-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-14-yl] hydrogen sulfate

Structural Information

Molecular Formula
C55H82O18S
SMILES
CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCO)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(/C=C/C(=C)CC=C)O)OC1(C9O)C)C
InChI
InChI=1S/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70-40)18-19-56/h10,12,15,29,31-50,56-58H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,59,60,61)/b15-12+
InChIKey
STPLAPGVFWFJCX-NTCAYCPXSA-N
Compound name
[34-hydroxy-13-(2-hydroxyethyl)-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-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-14-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1062.5222 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5295 282.1
[M+Na]+ 1085.5114 278.4
[M-H]- 1061.5149 278.5
[M+NH4]+ 1080.5560 281.0
[M+K]+ 1101.4854 277.0
[M+H-H2O]+ 1045.5195 284.8
[M+HCOO]- 1107.5204 281.8
[M+CH3COO]- 1121.5361 283.2
[M+Na-2H]- 1083.4969 292.8
[M]+ 1062.5217 285.2
[M]- 1062.5227 285.2
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

No patent data available for this compound.