CID 156613051

Chebi:178094

Structural Information

Molecular Formula
C24H32O14S2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C24H32O14S2/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)37-39(29,30)31)35-23-19(26)20(38-40(32,33)34)18(25)21(36-23)22(27)28/h3,5,10,14-21,23,25-26H,2,4,6-9H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1
InChIKey
VFPGVQRZZWWOOK-ZDFSTSLFSA-N
Compound name
(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-17-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.12335 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.13063 215.8
[M+Na]+ 631.11257 214.0
[M-H]- 607.11607 214.2
[M+NH4]+ 626.15717 218.9
[M+K]+ 647.08651 216.6
[M+H-H2O]+ 591.12061 214.4
[M+HCOO]- 653.12155 206.2
[M+CH3COO]- 667.13720 247.8
[M+Na-2H]- 629.09802 237.8
[M]+ 608.12280 233.5
[M]- 608.12390 233.5
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.