CID 165364740

1174931-74-8

Structural Information

Molecular Formula
C25H36O3S2
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CCC24OCC(CO4)(C)C)CCC5=CC6(CC[C@H]35)SCCS6
InChI
InChI=1S/C25H36O3S2/c1-22(2)14-27-25(28-15-22)9-7-19-18-5-4-16-12-24(29-10-11-30-24)8-6-17(16)21(18)20(26)13-23(19,25)3/h12,17-19,21H,4-11,13-15H2,1-3H3/t17-,18-,19-,21+,23-/m0/s1
InChIKey
SSJYBSOACNDCSG-ILZLQZNLSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2106 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.21788 197.2
[M+Na]+ 471.19982 202.6
[M-H]- 447.20332 204.1
[M+NH4]+ 466.24442 218.7
[M+K]+ 487.17376 199.7
[M+H-H2O]+ 431.20786 192.8
[M+HCOO]- 493.20880 193.1
[M+CH3COO]- 507.22445 204.2
[M+Na-2H]- 469.18527 197.7
[M]+ 448.21005 193.4
[M]- 448.21115 193.4
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.