CID 25232930

[(3s,6r,8s,9r,10r,13r,14s,15r,16r,17r)-3-[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-6,8,16-trihydroxy-17-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate

Structural Information

Molecular Formula
C33H56O13S
SMILES
C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H](C4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)O)O)C)OS(=O)(=O)O)O)CO
InChI
InChI=1S/C33H56O13S/c1-17(15-34)7-6-8-18(2)24-26(38)27(46-47(40,41)42)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)39)45-30-28(43-5)25(37)22(36)16-44-30/h13,17-19,21-30,34-39H,6-12,14-16H2,1-5H3,(H,40,41,42)/t17-,18+,19-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33-/m0/s1
InChIKey
QYHOJVXSEUBPHK-KGFVJONFSA-N
Compound name
[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-6,8,16-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.3442 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.35148 241.4
[M+Na]+ 715.33342 246.1
[M-H]- 691.33692 238.7
[M+NH4]+ 710.37802 242.9
[M+K]+ 731.30736 239.9
[M+H-H2O]+ 675.34146 229.9
[M+HCOO]- 737.34240 244.7
[M+CH3COO]- 751.35805 268.1
[M+Na-2H]- 713.31887 260.7
[M]+ 692.34365 248.8
[M]- 692.34475 248.8
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.