CID 486049

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-4-[(3r,5r,6s,10r,13r,17r)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanamide

Structural Information

Molecular Formula
C30H56N4O3
SMILES
CC(CCC(=O)NCCNCCNCCN)[C@H]1CCC2[C@@]1(CCC3C2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C30H56N4O3/c1-20(4-7-28(37)34-17-16-33-15-14-32-13-12-31)23-5-6-24-22-19-27(36)26-18-21(35)8-10-30(26,3)25(22)9-11-29(23,24)2/h20-27,32-33,35-36H,4-19,31H2,1-3H3,(H,34,37)/t20?,21-,22?,23-,24?,25?,26+,27+,29-,30-/m1/s1
InChIKey
VYHMTURVWOZXEJ-GUABKXAHSA-N
Compound name
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-4-[(3R,5R,6S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethyl-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

0
Patents

520.43524 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.44252 222.6
[M+Na]+ 543.42446 218.5
[M-H]- 519.42796 220.4
[M+NH4]+ 538.46906 234.1
[M+K]+ 559.39840 213.6
[M+H-H2O]+ 503.43250 216.4
[M+HCOO]- 565.43344 226.8
[M+CH3COO]- 579.44909 257.4
[M+Na-2H]- 541.40991 218.0
[M]+ 520.43469 213.2
[M]- 520.43579 213.2
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.