CID 73808770

Lablaboside f

Structural Information

Molecular Formula
C66H106O31
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)C)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/C66H106O31/c1-24-34(69)38(73)45(80)54(86-24)92-48-26(3)88-56(47(82)44(48)79)95-51-41(76)37(72)30(23-68)90-58(51)97-60(85)66-19-17-61(4,5)21-28(66)27-11-12-32-63(8)15-14-33(62(6,7)31(63)13-16-65(32,10)64(27,9)18-20-66)91-59-52(43(78)42(77)49(93-59)53(83)84)96-57-50(40(75)36(71)29(22-67)89-57)94-55-46(81)39(74)35(70)25(2)87-55/h11,24-26,28-52,54-59,67-82H,12-23H2,1-10H3,(H,83,84)
InChIKey
NRWHQLLFSRFPCQ-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-4,4,6a,6b,11,11,14b-heptamethyl-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

1394.6718 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1395.6791 372.7
[M+Na]+ 1417.6610 376.1
[M-H]- 1393.6645 372.5
[M+NH4]+ 1412.7056 374.1
[M+K]+ 1433.6350 366.6
[M+H-H2O]+ 1377.6691 375.6
[M+HCOO]- 1439.6700 372.9
[M+CH3COO]- 1453.6857 373.3
[M+Na-2H]- 1415.6465 401.8
[M]+ 1394.6713 375.6
[M]- 1394.6723 375.6
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