CID 455636

Chembl312014

Structural Information

Molecular Formula
C38H53NO9S2
SMILES
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O)C)C
InChI
InChI=1S/C38H53NO9S2/c1-22(2)7-6-8-23(3)30-11-12-31-29-10-9-25-19-26(13-15-37(25,4)32(29)14-16-38(30,31)5)48-36(41)39-33-20-27(49(42,43)44)17-24-18-28(50(45,46)47)21-34(40)35(24)33/h9,17-18,20-23,26,29-32,40H,6-8,10-16,19H2,1-5H3,(H,39,41)(H,42,43,44)(H,45,46,47)/t23?,26?,29?,30?,31?,32?,37-,38+/m0/s1
InChIKey
AGIZTRWBPPVJAN-RFLFVGJXSA-N
Compound name
4-[[(10R,13R)-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]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.31616 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.32344 252.8
[M+Na]+ 754.30538 248.9
[M-H]- 730.30888 251.3
[M+NH4]+ 749.34998 256.2
[M+K]+ 770.27932 248.2
[M+H-H2O]+ 714.31342 249.5
[M+HCOO]- 776.31436 240.8
[M+CH3COO]- 790.33001 278.7
[M+Na-2H]- 752.29083 258.2
[M]+ 731.31561 255.7
[M]- 731.31671 255.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.