CID 486035

Sm-7

Structural Information

Molecular Formula
C35H66N4O2
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)NCCCNCCCCNCCCN)C
InChI
InChI=1S/C35H66N4O2/c1-25(9-14-33(41)39-22-8-21-38-19-6-5-18-37-20-7-17-36)30-12-13-31-29-11-10-27-24-28(40)15-16-34(27,3)32(29)23-26(2)35(30,31)4/h25-32,37-38,40H,5-24,36H2,1-4H3,(H,39,41)/t25?,26-,27+,28+,29?,30+,31?,32?,34-,35+/m0/s1
InChIKey
YVYBFKKGQQLSIU-CZKCVCPASA-N
Compound name
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-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

119
Patents

574.51855 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.52583 240.7
[M+Na]+ 597.50777 234.9
[M-H]- 573.51127 238.7
[M+NH4]+ 592.55237 250.6
[M+K]+ 613.48171 228.9
[M+H-H2O]+ 557.51581 233.3
[M+HCOO]- 619.51675 244.5
[M+CH3COO]- 633.53240 271.2
[M+Na-2H]- 595.49322 233.5
[M]+ 574.51800 232.9
[M]- 574.51910 232.9
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

patents stripe