CID 171120570

Microdiscusol g

Structural Information

Molecular Formula
C27H48O9S
SMILES
C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)O)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O
InChI
InChI=1S/C27H48O9S/c1-14(2)19(36-37(33,34)35)7-6-15(3)21-23(30)24(31)22-17-12-20(29)27(32)13-16(28)8-11-26(27,5)18(17)9-10-25(21,22)4/h14-24,28-32H,6-13H2,1-5H3,(H,33,34,35)/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24-,25-,26-,27+/m1/s1
InChIKey
XGCDWALUXRJYCP-JJFZKVPHSA-N
Compound name
[(3S,6R)-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] 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 221.2
[M+Na]+ 571.29112 220.2
[M-H]- 547.29462 214.6
[M+NH4]+ 566.33572 232.6
[M+K]+ 587.26506 218.8
[M+H-H2O]+ 531.29916 221.8
[M+HCOO]- 593.30010 210.5
[M+CH3COO]- 607.31575 241.3
[M+Na-2H]- 569.27657 220.1
[M]+ 548.30135 220.1
[M]- 548.30245 220.1
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.