CID 6473857

[(3s,6r,8s,9r,10r,13r,14s,15r,16r,17r)-3-[(2s,3s,4s,5r)-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-yl]oxy-6,8,16-trihydroxy-17-[(e,1r,4r)-4-(hydroxymethyl)-1,5-dimethyl-hex-2-enyl]-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
C34H56O13S
SMILES
C[C@H](/C=C/[C@H](CO)C(C)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
InChI
InChI=1S/C34H56O13S/c1-17(2)19(15-35)8-7-18(3)25-27(39)28(47-48(41,42)43)30-33(25,5)12-10-24-32(4)11-9-20(13-21(32)22(36)14-34(24,30)40)46-31-29(44-6)26(38)23(37)16-45-31/h7-8,13,17-20,22-31,35-40H,9-12,14-16H2,1-6H3,(H,41,42,43)/b8-7+/t18-,19-,20+,22-,23-,24-,25+,26+,27-,28+,29+,30-,31+,32+,33-,34+/m1/s1
InChIKey
XGOPEUXMXJEVQM-ZTMNDRTBSA-N
Compound name
[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3S,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-6,8,16-trihydroxy-17-[(E,2R,5R)-5-(hydroxymethyl)-6-methylhept-3-en-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

1
References

0
Patents

704.3442 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.35148 241.9
[M+Na]+ 727.33342 246.4
[M-H]- 703.33692 240.2
[M+NH4]+ 722.37802 243.7
[M+K]+ 743.30736 239.9
[M+H-H2O]+ 687.34146 230.1
[M+HCOO]- 749.34240 245.5
[M+CH3COO]- 763.35805 270.9
[M+Na-2H]- 725.31887 262.2
[M]+ 704.34365 251.6
[M]- 704.34475 251.6
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.