CID 20056021

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

Structural Information

Molecular Formula
C26H44O12S3
SMILES
C[C@H](CCCC=C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
InChI
InChI=1S/C26H44O12S3/c1-5-6-7-8-16(2)18-9-10-19-17-13-22(36-39(27,28)29)21-14-23(37-40(30,31)32)24(38-41(33,34)35)15-26(21,4)20(17)11-12-25(18,19)3/h5,16-24H,1,6-15H2,2-4H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19+,20+,21-,22+,23+,24+,25-,26-/m1/s1
InChIKey
GOZCNGYUUBBJHI-DVOUHLLHSA-N
Compound name
[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.19946 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.20674 230.4
[M+Na]+ 667.18868 226.4
[M-H]- 643.19218 223.3
[M+NH4]+ 662.23328 236.0
[M+K]+ 683.16262 225.2
[M+H-H2O]+ 627.19672 231.2
[M+HCOO]- 689.19766 215.9
[M+CH3COO]- 703.21331 252.4
[M+Na-2H]- 665.17413 243.0
[M]+ 644.19891 235.3
[M]- 644.20001 235.3
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.