CID 46936378

Schembl1612964

Structural Information

Molecular Formula
C31H46O19S2
SMILES
CC(C)CC(=O)O[C@@H]1[C@H]([C@H]([C@@H](O[C@@H]1O[C@@H]2C[C@@]3([C@H]4CC[C@@H]5C[C@@]4(CC[C@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)COO)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20-,22+,23+,24-,25+,26+,29-,30-/m1/s1
InChIKey
CYBVQIBJEFQVPD-GWDNDVLHSA-N
Compound name
(1R,4R,7R,9R,10R,13R,15S)-7-[(2S,3R,4R,5S,6S)-6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

133
References

337
Patents

786.20746 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.21474 229.3
[M+Na]+ 809.19668 232.5
[M-H]- 785.20018 229.4
[M+NH4]+ 804.24128 231.1
[M+K]+ 825.17062 225.3
[M+H-H2O]+ 769.20472 219.4
[M+HCOO]- 831.20566 233.2
[M+CH3COO]- 845.22131 237.3
[M+Na-2H]- 807.18213 249.2
[M]+ 786.20691 238.7
[M]- 786.20801 238.7
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