CID 45783092

160955-43-1

Structural Information

Molecular Formula
C52H84O22
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C
InChI
InChI=1S/C52H84O22/c1-47(2)14-15-52(46(66)74-44-40(65)37(62)35(60)27(71-44)21-69-42-38(63)32(57)24(54)19-67-42)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(33(58)25(55)20-68-45)73-43-39(64)36(61)34(59)26(18-53)70-43/h8,23-45,53-65H,9-21H2,1-7H3
InChIKey
NWNUTSZTAUGIGA-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4696
Patents

1060.5454 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5527 326.1
[M+Na]+ 1083.5346 327.4
[M-H]- 1059.5381 321.3
[M+NH4]+ 1078.5792 325.8
[M+K]+ 1099.5086 319.4
[M+H-H2O]+ 1043.5427 322.8
[M+HCOO]- 1105.5436 325.9
[M+CH3COO]- 1119.5593 327.7
[M+Na-2H]- 1081.5201 351.6
[M]+ 1060.5449 327.8
[M]- 1060.5459 327.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe