CID 14587733

128784-75-8

Structural Information

Molecular Formula
C60H96O30
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(OC4OC5C(CC6(C(C5(C)C(=O)O)CCC7(C6CC=C8C7(CCC9(C8CC(CC9)(C)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)O)CO)O)O)CO)O)O)O)O
InChI
InChI=1S/C60H96O30/c1-22-32(66)37(71)41(75)48(81-22)86-44-36(70)29(21-64)85-52(46(44)88-49-42(76)38(72)33(67)26(18-61)82-49)87-45-40(74)35(69)28(20-63)84-51(45)89-47-25(65)17-56(4)30-9-8-23-24-16-55(2,3)12-14-60(24,54(80)90-50-43(77)39(73)34(68)27(19-62)83-50)15-13-57(23,5)58(30,6)11-10-31(56)59(47,7)53(78)79/h8,22,24-52,61-77H,9-21H2,1-7H3,(H,78,79)
InChIKey
RXOLZUNGPCPEOV-UHFFFAOYSA-N
Compound name
3-[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1296.5986 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.6059 346.0
[M+Na]+ 1319.5878 342.5
[M+NH4]+ 1314.6324 345.4
[M+K]+ 1335.5618 348.7
[M-H]- 1295.5913 341.0
[M+Na-2H]- 1317.5733 366.9
[M]+ 1296.5981 344.9
[M]- 1296.5991 344.9
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