CID 10887455

Clathsterol disulfonic acid

Structural Information

Molecular Formula
C39H66O15S2
SMILES
CCCC(=O)OC([C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)C)OC(=O)C)O)C(C(CC)C(C)C)OC(=O)CCC
InChI
InChI=1S/C39H66O15S2/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49)/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1
InChIKey
QZCHAQYTIIGVHJ-HXIPBOOUSA-N
Compound name
[(2S)-2-[(2S,3S,8R,9S,10S,13R,14S,15R,16R,17R)-15-acetyloxy-16-hydroxy-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-butanoyloxy-5-ethyl-6-methylheptan-3-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.38434 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.39162 239.2
[M+Na]+ 861.37356 244.3
[M-H]- 837.37706 243.0
[M+NH4]+ 856.41816 242.7
[M+K]+ 877.34750 232.7
[M+H-H2O]+ 821.38160 225.6
[M+HCOO]- 883.38254 244.5
[M+CH3COO]- 897.39819 294.1
[M+Na-2H]- 859.35901 262.9
[M]+ 838.38379 260.5
[M]- 838.38489 260.5
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.