CID 73816484

[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate

Structural Information

Molecular Formula
C48H78O19
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4=C6CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)O)O)C)C)(C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8-20H2,1-7H3
InChIKey
UKZNRIQOGQPWHP-UHFFFAOYSA-N
Compound name
[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

958.51373 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.52101 299.0
[M+Na]+ 981.50295 294.9
[M+NH4]+ 976.54755 297.2
[M+K]+ 997.47689 303.3
[M-H]- 957.50645 291.7
[M+Na-2H]- 979.48840 316.2
[M]+ 958.51318 296.1
[M]- 958.51428 296.1
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