CID 25243673

[(3s,5s,6s,8s,10s,13r,14s,17r)-6-[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2r,5s)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Structural Information

Molecular Formula
C33H56O16S3
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]([C@]4(CC=C3[C@@]5([C@@H]2C[C@H](CC5)OS(=O)(=O)O)C)C)[C@H](C)CC[C@@H](C(C)C)OS(=O)(=O)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C33H56O16S3/c1-17(2)26(48-51(39,40)41)10-7-18(3)22-8-9-23-21-16-27(46-31-29(35)28(34)30(19(4)45-31)49-52(42,43)44)25-15-20(47-50(36,37)38)11-13-33(25,6)24(21)12-14-32(22,23)5/h12,17-23,25-31,34-35H,7-11,13-16H2,1-6H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/t18-,19-,20+,21+,22-,23+,25-,26+,27+,28-,29-,30-,31+,32-,33-/m1/s1
InChIKey
WMAGEOMJWFXWPG-SLZWFUGISA-N
Compound name
[(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.2731 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.28038 233.9
[M+Na]+ 827.26232 241.1
[M-H]- 803.26582 234.8
[M+NH4]+ 822.30692 237.4
[M+K]+ 843.23626 232.2
[M+H-H2O]+ 787.27036 224.4
[M+HCOO]- 849.27130 239.3
[M+CH3COO]- 863.28695 281.8
[M+Na-2H]- 825.24777 253.8
[M]+ 804.27255 250.2
[M]- 804.27365 250.2
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.