CID 452866

134250-15-0

Structural Information

Molecular Formula
C42H64O15
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)CO
InChI
InChI=1S/C42H64O15/c1-37(2)22-8-11-42(7)32(21(44)16-19-20-17-38(3,18-43)12-13-39(20,4)14-15-41(19,42)6)40(22,5)10-9-23(37)54-36-31(27(48)26(47)30(56-36)34(52)53)57-35-28(49)24(45)25(46)29(55-35)33(50)51/h16,20,22-32,35-36,43,45-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36-,38-,39+,40-,41+,42+/m0/s1
InChIKey
QZQBDAOUQQTONF-MIUWDCFGSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

808.4245 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.43178 281.9
[M+Na]+ 831.41372 283.9
[M-H]- 807.41722 277.7
[M+NH4]+ 826.45832 281.8
[M+K]+ 847.38766 272.6
[M+H-H2O]+ 791.42176 272.7
[M+HCOO]- 853.42270 283.0
[M+CH3COO]- 867.43835 286.0
[M+Na-2H]- 829.39917 305.1
[M]+ 808.42395 286.3
[M]- 808.42505 286.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.