CID 131752600

107110-04-3

Structural Information

Molecular Formula
C66H106O32
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4C(C(C(OC4OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CCC9(C8CC(CC9)(C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O
InChI
InChI=1S/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66)8)60(86)98-58-50(41(77)37(73)29(22-68)90-58)95-56-46(82)40(76)36(72)28(21-67)89-56/h10,24-25,27-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85)
InChIKey
IGTFYSDYGNVEHK-UHFFFAOYSA-N
Compound name
6-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1410.6667 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1411.673976 373.5
[M+Na]+ 1433.655918 377.0
[M-H]- 1409.659424 373.5
[M+NH4]+ 1428.700523 374.9
[M+K]+ 1449.629858 367.7
[M+H-H2O]+ 1393.663960 376.5
[M+HCOO]- 1455.664901 373.7
[M+CH3COO]- 1469.680551 374.0
[M+Na-2H]- 1431.641366 402.5
[M]+ 1410.66615142 375.3
[M]- 1410.66724858 375.3
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.