CID 5272639

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

Structural Information

Molecular Formula
C38H53NO8S2
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NC5=C6C(=C(C=C5)S(=O)(=O)O)C=CC=C6S(=O)(=O)O)C)C
InChI
InChI=1S/C38H53NO8S2/c1-23(2)8-6-9-24(3)29-14-15-30-27-13-12-25-22-26(18-20-37(25,4)31(27)19-21-38(29,30)5)47-36(40)39-32-16-17-33(48(41,42)43)28-10-7-11-34(35(28)32)49(44,45)46/h7,10-12,16-17,23-24,26-27,29-31H,6,8-9,13-15,18-22H2,1-5H3,(H,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
CYDFZQBSRZWOQZ-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-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.3213 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.32858 252.8
[M+Na]+ 738.31052 249.3
[M-H]- 714.31402 252.5
[M+NH4]+ 733.35512 257.5
[M+K]+ 754.28446 247.8
[M+H-H2O]+ 698.31856 248.6
[M+HCOO]- 760.31950 242.2
[M+CH3COO]- 774.33515 276.6
[M+Na-2H]- 736.29597 257.4
[M]+ 715.32075 255.2
[M]- 715.32185 255.2
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.