CID 486040

Schembl29406188

Structural Information

Molecular Formula
C31H58N4O2
SMILES
C[C@H]1CC2C(CC[C@H]3[C@@]2(CC[C@H](C3)O)C)C4[C@]1([C@H](CC4)C(C)CCC(=O)NCCNCCNCCN)C
InChI
InChI=1S/C31H58N4O2/c1-21(5-10-29(37)35-18-17-34-16-15-33-14-13-32)26-8-9-27-25-7-6-23-20-24(36)11-12-30(23,3)28(25)19-22(2)31(26,27)4/h21-28,33-34,36H,5-20,32H2,1-4H3,(H,35,37)/t21?,22-,23+,24+,25?,26+,27?,28?,30-,31+/m0/s1
InChIKey
PDLKIXBJSUZJRO-ZCNWIQGESA-N
Compound name
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-4-[(3R,5R,10S,12S,13R,17R)-3-hydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

518.456 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.46328 225.5
[M+Na]+ 541.44522 221.6
[M-H]- 517.44872 224.5
[M+NH4]+ 536.48982 237.9
[M+K]+ 557.41916 216.2
[M+H-H2O]+ 501.45326 218.7
[M+HCOO]- 563.45420 230.7
[M+CH3COO]- 577.46985 259.9
[M+Na-2H]- 539.43067 220.1
[M]+ 518.45545 216.5
[M]- 518.45655 216.5
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

patents stripe