CID 131752780

(e)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-sulfooxy-13-(3-sulfooxypropyl)-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

Structural Information

Molecular Formula
C56H84O23S2
SMILES
CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(/C=C/C(CC=C)C(=O)O)O)OC1(C9O)C)C
InChI
InChI=1S/C56H84O23S2/c1-9-11-30(51(58)59)13-16-52(4,60)50-29(3)20-39-38(74-50)26-46-56(8,77-39)49(57)48-42(73-46)24-41-47(75-48)28(2)12-17-54(6)44(72-41)27-43-55(7,79-54)18-14-31-32(71-43)21-34-33(68-31)22-35-36(69-34)23-40-37(70-35)25-45(78-81(64,65)66)53(5,76-40)15-10-19-67-80(61,62)63/h9,13,16,28,30-50,57,60H,1,3,10-12,14-15,17-27H2,2,4-8H3,(H,58,59)(H,61,62,63)(H,64,65,66)/b16-13+
InChIKey
NWJHPOGGOSFSPA-DTQAZKPQSA-N
Compound name
(E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-sulfooxy-13-(3-sulfooxypropyl)-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

0
References

0
Patents

1188.4845 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.4918 284.5
[M+Na]+ 1211.4737 281.5
[M-H]- 1187.4772 281.9
[M+NH4]+ 1206.5183 283.8
[M+K]+ 1227.4477 279.5
[M+H-H2O]+ 1171.4818 287.6
[M+HCOO]- 1233.4827 284.6
[M+CH3COO]- 1247.4984 285.9
[M+Na-2H]- 1209.4592 295.4
[M]+ 1188.4840 288.8
[M]- 1188.4850 288.8
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.