CID 131752019

45-hydroxyhomoyessotoxin

Structural Information

Molecular Formula
C56H84O22S2
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(=C)C(C=C)O)O)OC1(C9O)C)C
InChI
InChI=1S/C56H84O22S2/c1-10-31(57)28(2)12-16-52(5,59)51-30(4)20-40-39(73-51)26-47-56(9,76-40)50(58)49-43(72-47)24-42-48(74-49)29(3)13-17-54(7)45(71-42)27-44-55(8,78-54)18-14-32-33(70-44)21-35-34(67-32)22-36-37(68-35)23-41-38(69-36)25-46(77-80(63,64)65)53(6,75-41)15-11-19-66-79(60,61)62/h10,12,16,29,31-51,57-59H,1-2,4,11,13-15,17-27H2,3,5-9H3,(H,60,61,62)(H,63,64,65)/b16-12+
InChIKey
SAFIBVMKGBEOPD-FOWTUZBSSA-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-(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-14-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1172.4896 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1173.4969 283.8
[M+Na]+ 1195.4788 280.7
[M-H]- 1171.4823 281.1
[M+NH4]+ 1190.5234 283.1
[M+K]+ 1211.4528 278.8
[M+H-H2O]+ 1155.4869 286.7
[M+HCOO]- 1217.4878 283.8
[M+CH3COO]- 1231.5035 285.2
[M+Na-2H]- 1193.4643 294.7
[M]+ 1172.4891 288.2
[M]- 1172.4901 288.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe