CID 20056023

[(2s,3s,5s,6s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-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
C27H48O12S3
SMILES
C[C@H](CCCC(C)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/C27H48O12S3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(37-40(28,29)30)22-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(22,5)21(18)11-12-26(19,20)4/h16-25H,6-15H2,1-5H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1
InChIKey
NIMOISWPIXQOQT-CLZXISQTSA-N
Compound name
[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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

660.2308 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.23808 231.7
[M+Na]+ 683.22002 226.6
[M-H]- 659.22352 224.4
[M+NH4]+ 678.26462 236.7
[M+K]+ 699.19396 226.8
[M+H-H2O]+ 643.22806 232.9
[M+HCOO]- 705.22900 215.8
[M+CH3COO]- 719.24465 256.3
[M+Na-2H]- 681.20547 243.8
[M]+ 660.23025 237.1
[M]- 660.23135 237.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.