CID 14631859

[40-[(3e)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-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-14-yl] hydrogen sulfate

Structural Information

Molecular Formula
C55H82O22S2
SMILES
CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(/C=C/C(=C)C(C=C)O)O)OC1(C9O)C)C
InChI
InChI=1S/C55H82O22S2/c1-10-30(56)27(2)11-14-51(5,58)50-29(4)19-39-38(72-50)25-46-55(9,75-39)49(57)48-42(71-46)23-41-47(73-48)28(3)12-15-53(7)44(70-41)26-43-54(8,77-53)16-13-31-32(69-43)20-34-33(66-31)21-35-36(67-34)22-40-37(68-35)24-45(76-79(62,63)64)52(6,74-40)17-18-65-78(59,60)61/h10-11,14,28,30-50,56-58H,1-2,4,12-13,15-26H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b14-11+
InChIKey
CWRLIVGLMMHNBD-SDNWHVSQSA-N
Compound name
[40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-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-14-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1158.4739 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.4812 283.1
[M+Na]+ 1181.4631 280.1
[M-H]- 1157.4666 280.4
[M+NH4]+ 1176.5077 282.4
[M+K]+ 1197.4371 278.1
[M+H-H2O]+ 1141.4712 286.1
[M+HCOO]- 1203.4721 283.2
[M+CH3COO]- 1217.4878 284.6
[M+Na-2H]- 1179.4486 294.0
[M]+ 1158.4734 287.5
[M]- 1158.4744 287.5
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

patents stripe