CID 454476

Steroid d

Structural Information

Molecular Formula
C34H56O11S2
SMILES
CCCC12OC3CC4C5CCC6CC(C(CC6(C5CCC4(C3C(O1)(C(O2)CC7(CC7C)C(C)C)C)C)C)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C34H56O11S2/c1-8-12-34-41-26-15-24-22-10-9-21-14-25(43-46(35,36)37)27(44-47(38,39)40)17-31(21,6)23(22)11-13-30(24,5)29(26)32(7,45-34)28(42-34)18-33(19(2)3)16-20(33)4/h19-29H,8-18H2,1-7H3,(H,35,36,37)(H,38,39,40)
InChIKey
DQHPCRQHRHUZAY-UHFFFAOYSA-N
Compound name
[1,3,7-trimethyl-22-[(2-methyl-1-propan-2-ylcyclopropyl)methyl]-20-propyl-9-sulfooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

704.3264 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.33368 225.0
[M+Na]+ 727.31562 225.3
[M-H]- 703.31912 224.8
[M+NH4]+ 722.36022 231.3
[M+K]+ 743.28956 231.1
[M+H-H2O]+ 687.32366 229.3
[M+HCOO]- 749.32460 206.6
[M+CH3COO]- 763.34025 270.2
[M+Na-2H]- 725.30107 240.9
[M]+ 704.32585 238.0
[M]- 704.32695 238.0
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.