CID 73808768

Lablaboside d

Structural Information

Molecular Formula
C60H94O28
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77)
InChIKey
SILMXHKXFXVRML-UHFFFAOYSA-N
Compound name
6-[[8a-[6-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4,5-trihydroxyoxan-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

1262.5931 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1263.6004 356.3
[M+Na]+ 1285.5823 356.8
[M-H]- 1261.5858 356.2
[M+NH4]+ 1280.6269 356.4
[M+K]+ 1301.5563 346.7
[M+H-H2O]+ 1245.5904 351.9
[M+HCOO]- 1307.5913 355.7
[M+CH3COO]- 1321.6070 356.7
[M+Na-2H]- 1283.5678 383.2
[M]+ 1262.5926 356.7
[M]- 1262.5936 356.7
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

patents stripe