CID 132917038

[(6r)-2-(hydroxymethyl)-6-[(2s,3s,5r,7r,8r,9s,10s,12s,13r,14s,17r)-2,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate

Structural Information

Molecular Formula
C27H48O9S
SMILES
C[C@H](CCCC(CO)COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C
InChI
InChI=1S/C27H48O9S/c1-15(5-4-6-16(13-28)14-36-37(33,34)35)18-7-8-19-25-20(11-24(32)27(18,19)3)26(2)12-23(31)21(29)9-17(26)10-22(25)30/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
BWUNZXNYVBADQR-AXCVFKHKSA-N
Compound name
[(6R)-2-(hydroxymethyl)-6-[(2S,3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.3019 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30918 222.9
[M+Na]+ 571.29112 221.0
[M-H]- 547.29462 216.2
[M+NH4]+ 566.33572 232.3
[M+K]+ 587.26506 218.5
[M+H-H2O]+ 531.29916 221.9
[M+HCOO]- 593.30010 213.2
[M+CH3COO]- 607.31575 240.7
[M+Na-2H]- 569.27657 220.6
[M]+ 548.30135 221.4
[M]- 548.30245 221.4
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.