CID 486036

Sm-7h

Structural Information

Molecular Formula
C35H68N4O
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)CCCNCCCNCCCCNCCCN)C
InChI
InChI=1S/C35H68N4O/c1-26(10-7-20-39-23-9-22-38-19-6-5-18-37-21-8-17-36)31-13-14-32-30-12-11-28-25-29(40)15-16-34(28,3)33(30)24-27(2)35(31,32)4/h26-33,37-40H,5-25,36H2,1-4H3/t26?,27-,28+,29+,30?,31+,32?,33?,34-,35+/m0/s1
InChIKey
LNPUCGRBNOCCJF-RGHUCUJKSA-N
Compound name
(3R,5R,10S,12S,13R,17R)-17-[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]pentan-2-yl]-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.5393 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.54658 237.8
[M+Na]+ 583.52852 232.2
[M-H]- 559.53202 235.8
[M+NH4]+ 578.57312 248.5
[M+K]+ 599.50246 225.2
[M+H-H2O]+ 543.53656 229.9
[M+HCOO]- 605.53750 242.3
[M+CH3COO]- 619.55315 269.2
[M+Na-2H]- 581.51397 231.3
[M]+ 560.53875 229.9
[M]- 560.53985 229.9
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.