CID 73808769

Lablaboside e

Structural Information

Molecular Formula
C66H106O32
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(OC3OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)CO)O)O)C)O)O)O
InChI
InChI=1S/C66H106O32/c1-24-34(70)38(74)45(81)54(87-24)93-48-26(3)89-56(47(83)44(48)80)96-51-41(77)37(73)30(22-68)91-58(51)98-60(86)66-18-16-61(4,5)20-28(66)27-10-11-32-62(6)14-13-33(63(7,23-69)31(62)12-15-65(32,9)64(27,8)17-19-66)92-59-52(43(79)42(78)49(94-59)53(84)85)97-57-50(40(76)36(72)29(21-67)90-57)95-55-46(82)39(75)35(71)25(2)88-55/h10,24-26,28-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85)
InChIKey
SHUUAUOAWODYLP-UHFFFAOYSA-N
Compound name
6-[[8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1410.6667 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1411.6740 361.8
[M+Na]+ 1433.6559 358.1
[M+NH4]+ 1428.7005 361.1
[M+K]+ 1449.6299 363.3
[M-H]- 1409.6594 357.2
[M+Na-2H]- 1431.6414 383.0
[M]+ 1410.6662 360.8
[M]- 1410.6672 360.8
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