CID 486041

Schembl29350826

Structural Information

Molecular Formula
C34H64N4O4
SMILES
CC(CCC(=O)NCCCNCCCCNCCCN)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23?,24-,25+,26+,27?,28?,29+,30-,32?,33-,34+/m0/s1
InChIKey
JHAKPTKJVBYAMO-YXEDLEABSA-N
Compound name
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-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

43
Patents

592.49274 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.50002 239.3
[M+Na]+ 615.48196 233.7
[M-H]- 591.48546 235.1
[M+NH4]+ 610.52656 247.3
[M+K]+ 631.45590 228.6
[M+H-H2O]+ 575.49000 233.4
[M+HCOO]- 637.49094 240.8
[M+CH3COO]- 651.50659 270.5
[M+Na-2H]- 613.46741 232.8
[M]+ 592.49219 231.4
[M]- 592.49329 231.4
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