CID 73800026

Dtxsid601103358

Structural Information

Molecular Formula
C54H88O23
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI
InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-40(67)37(64)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-41(68)43(76-45-39(66)36(63)33(60)26(20-56)71-45)42(28(22-58)73-47)75-44-38(65)35(62)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3
InChIKey
MUJBUNJXXCRGGT-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-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

0
Patents

1104.5717 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.5790 331.5
[M+Na]+ 1127.5609 333.1
[M-H]- 1103.5644 327.1
[M+NH4]+ 1122.6055 331.4
[M+K]+ 1143.5349 324.8
[M+H-H2O]+ 1087.5690 328.7
[M+HCOO]- 1149.5699 331.3
[M+CH3COO]- 1163.5856 333.0
[M+Na-2H]- 1125.5464 357.6
[M]+ 1104.5712 332.7
[M]- 1104.5722 332.7
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

No patent data available for this compound.