CID 131752964

160260-25-3

Structural Information

Molecular Formula
C62H104O33
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C62H104O33/c1-22(20-83-54-46(78)41(73)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)43(75)51(35(19-67)89-56)92-59-53(52(40(72)33(17-65)88-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)44(76)50(34(18-66)90-58)91-57-47(79)42(74)39(71)32(16-64)87-57/h22-59,63-82H,5-21H2,1-4H3
InChIKey
LBLYBYTZXWQUGX-UHFFFAOYSA-N
Compound name
2-[4-[16-[5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

1376.646 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1377.6533 351.7
[M+Na]+ 1399.6352 354.7
[M-H]- 1375.6387 352.2
[M+NH4]+ 1394.6798 353.9
[M+K]+ 1415.6092 358.5
[M+H-H2O]+ 1359.6433 358.6
[M+HCOO]- 1421.6442 352.9
[M+CH3COO]- 1435.6599 353.7
[M+Na-2H]- 1397.6207 378.6
[M]+ 1376.6455 351.8
[M]- 1376.6465 351.8
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.