CID 3038027

Holothurin a, desulfo-

Structural Information

Molecular Formula
C54H86O24
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CC(C67C5(CCC6(C(OC7=O)(C)C8CCC(O8)(C)C)O)C)O)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)OC)O)O
InChI
InChI=1S/C54H86O24/c1-22-39(74-45-38(65)41(34(61)27(20-56)72-45)75-44-37(64)40(68-9)33(60)26(19-55)71-44)35(62)36(63)43(70-22)76-42-32(59)25(57)21-69-46(42)73-30-13-15-50(6)24-18-29(58)54-47(66)78-52(8,31-12-14-48(2,3)77-31)53(54,67)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5/h18,22-23,25-46,55-65,67H,10-17,19-21H2,1-9H3
InChIKey
SZYNJWAQHXVDTN-UHFFFAOYSA-N
Compound name
16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(5,5-dimethyloxolan-2-yl)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1118.5509 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.558176 325.0
[M+Na]+ 1141.540118 326.7
[M-H]- 1117.543624 324.9
[M+NH4]+ 1136.584723 326.5
[M+K]+ 1157.514058 328.8
[M+H-H2O]+ 1101.548160 326.6
[M+HCOO]- 1163.549101 326.3
[M+CH3COO]- 1177.564751 327.9
[M+Na-2H]- 1139.525566 344.6
[M]+ 1118.55035142 325.9
[M]- 1118.55144858 325.9
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

No patent data available for this compound.