CID 455344

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

Structural Information

Molecular Formula
C29H50O10S2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)OS(=O)(=O)O)C)[C@@H](CCC(C)C)OC(=O)C
InChI
InChI=1S/C29H50O10S2/c1-17(2)7-10-26(37-19(4)30)18(3)22-8-9-23-21-16-27(39-41(34,35)36)25-15-20(38-40(31,32)33)11-13-29(25,6)24(21)12-14-28(22,23)5/h17-18,20-27H,7-16H2,1-6H3,(H,31,32,33)(H,34,35,36)/t18-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+/m0/s1
InChIKey
RLMKHJDWNLWSHO-GSUNTLCSSA-N
Compound name
[(2S,3R)-2-[(3S,5S,6S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.28455 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.29183 231.6
[M+Na]+ 645.27377 227.4
[M-H]- 621.27727 227.6
[M+NH4]+ 640.31837 239.6
[M+K]+ 661.24771 228.1
[M+H-H2O]+ 605.28181 231.4
[M+HCOO]- 667.28275 219.9
[M+CH3COO]- 681.29840 255.7
[M+Na-2H]- 643.25922 234.5
[M]+ 622.28400 236.1
[M]- 622.28510 236.1
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.