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]+ 1411.6740 373.5
[M+Na]+ 1433.6559 377.0
[M-H]- 1409.6594 373.5
[M+NH4]+ 1428.7005 374.9
[M+K]+ 1449.6299 367.7
[M+H-H2O]+ 1393.6640 376.5
[M+HCOO]- 1455.6649 373.7
[M+CH3COO]- 1469.6806 374.0
[M+Na-2H]- 1431.6414 402.5
[M]+ 1410.6662 375.3
[M]- 1410.6672 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.