CID 461865

Nsc656989

Structural Information

Molecular Formula
C51H88O8S
SMILES
CCCCCCCCCCCCCC(=O)OCC(CCS(=O)(=O)OC1CC[C@@]2(C3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C51H88O8S/c1-5-7-9-11-13-15-17-19-21-23-25-27-48(53)57-40-43(58-49(54)28-26-24-22-20-18-16-14-12-10-8-6-2)35-38-60(55,56)59-42-33-36-50(3)41(39-42)29-30-44-45-31-32-47(52)51(45,4)37-34-46(44)50/h29,42-46H,5-28,30-40H2,1-4H3/t42?,43?,44-,45-,46?,50-,51-/m0/s1
InChIKey
JBPJZCIZQUIAPP-CTYFMCLOSA-N
Compound name
[4-[[(8R,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxysulfonyl]-2-tetradecanoyloxybutyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.62 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.62728 311.9
[M+Na]+ 883.60922 301.0
[M-H]- 859.61272 307.3
[M+NH4]+ 878.65382 310.6
[M+K]+ 899.58316 296.1
[M+H-H2O]+ 843.61726 304.4
[M+HCOO]- 905.61820 318.9
[M+CH3COO]- 919.63385 306.6
[M+Na-2H]- 881.59467 301.5
[M]+ 860.61945 322.6
[M]- 860.62055 322.6
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.