CID 10770682

Chembl503780

Structural Information

Molecular Formula
C37H68N4O4S
SMILES
C[C@H](CCC(=O)C(C)CSCC(C(=O)O)N)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C
InChI
InChI=1S/C37H68N4O4S/c1-24(8-11-32(42)25(2)22-46-23-31(39)35(44)45)28-9-10-29-34-30(13-15-37(28,29)4)36(3)14-12-27(20-26(36)21-33(34)43)41-19-7-18-40-17-6-5-16-38/h24-31,33-34,40-41,43H,5-23,38-39H2,1-4H3,(H,44,45)/t24-,25?,26-,27+,28-,29+,30+,31?,33-,34+,36+,37-/m1/s1
InChIKey
HBOQOYRDTBMRAJ-UDOOUEJRSA-N
Compound name
2-amino-3-[(6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.49615 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.50343 249.5
[M+Na]+ 687.48537 240.3
[M-H]- 663.48887 243.6
[M+NH4]+ 682.52997 254.5
[M+K]+ 703.45931 237.0
[M+H-H2O]+ 647.49341 245.2
[M+HCOO]- 709.49435 243.0
[M+CH3COO]- 723.51000 284.4
[M+Na-2H]- 685.47082 240.9
[M]+ 664.49560 243.7
[M]- 664.49670 243.7
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.