CID 131752018

(e)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-sulfooxy-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-40-yl]-2-prop-2-enylhex-3-enoic acid

Structural Information

Molecular Formula
C55H82O23S2
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(CC=C)C(=O)O)O)OC1(C9O)C)C
InChI
InChI=1S/C55H82O23S2/c1-9-10-29(50(57)58)12-14-51(4,59)49-28(3)19-38-37(73-49)25-45-55(8,76-38)48(56)47-41(72-45)23-40-46(74-47)27(2)11-15-53(6)43(71-40)26-42-54(7,78-53)16-13-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)52(5,75-39)17-18-66-79(60,61)62/h9,12,14,27,29-49,56,59H,1,3,10-11,13,15-26H2,2,4-8H3,(H,57,58)(H,60,61,62)(H,63,64,65)/b14-12+
InChIKey
BQABHFBKXNDLTF-WYMLVPIESA-N
Compound name
(E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-sulfooxy-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-40-yl]-2-prop-2-enylhex-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

1174.4689 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.4762 283.9
[M+Na]+ 1197.4581 280.8
[M-H]- 1173.4616 281.2
[M+NH4]+ 1192.5027 283.2
[M+K]+ 1213.4321 278.9
[M+H-H2O]+ 1157.4662 286.9
[M+HCOO]- 1219.4671 283.9
[M+CH3COO]- 1233.4828 285.3
[M+Na-2H]- 1195.4436 294.7
[M]+ 1174.4684 288.1
[M]- 1174.4694 288.1
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