CID 3038027

Desulfated holothurin a

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]+ 1119.5582 325.0
[M+Na]+ 1141.5401 326.7
[M-H]- 1117.5436 324.9
[M+NH4]+ 1136.5847 326.5
[M+K]+ 1157.5141 328.8
[M+H-H2O]+ 1101.5482 326.6
[M+HCOO]- 1163.5491 326.3
[M+CH3COO]- 1177.5648 327.9
[M+Na-2H]- 1139.5256 344.6
[M]+ 1118.5504 325.9
[M]- 1118.5514 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.