CID 5272638

1-naphthalenesulfonic acid, 4-[[(cholest-5-en-3-yloxy)carbonyl]amino]-

Structural Information

Molecular Formula
C38H53NO5S
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NC5=CC=C(C6=CC=CC=C65)S(=O)(=O)O)C)C
InChI
InChI=1S/C38H53NO5S/c1-24(2)9-8-10-25(3)31-15-16-32-30-14-13-26-23-27(19-21-37(26,4)33(30)20-22-38(31,32)5)44-36(40)39-34-17-18-35(45(41,42)43)29-12-7-6-11-28(29)34/h6-7,11-13,17-18,24-25,27,30-33H,8-10,14-16,19-23H2,1-5H3,(H,39,40)(H,41,42,43)
InChIKey
UIOHDFYRFJCNAX-UHFFFAOYSA-N
Compound name
4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.36444 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.37172 249.5
[M+Na]+ 658.35366 247.7
[M-H]- 634.35716 252.4
[M+NH4]+ 653.39826 258.4
[M+K]+ 674.32760 243.3
[M+H-H2O]+ 618.36170 241.7
[M+HCOO]- 680.36264 245.6
[M+CH3COO]- 694.37829 268.3
[M+Na-2H]- 656.33911 246.5
[M]+ 635.36389 248.3
[M]- 635.36499 248.3
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.