CID 486039

Sm-9h

Structural Information

Molecular Formula
C29H54N2O
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)CCCNCCCCN)C
InChI
InChI=1S/C29H54N2O/c1-20(8-7-17-31-16-6-5-15-30)25-11-12-26-24-10-9-22-19-23(32)13-14-28(22,3)27(24)18-21(2)29(25,26)4/h20-27,31-32H,5-19,30H2,1-4H3/t20?,21-,22+,23+,24?,25+,26?,27?,28-,29+/m0/s1
InChIKey
JPIUWXHITADKMJ-NHSONLRNSA-N
Compound name
(3R,5R,10S,12S,13R,17R)-17-[5-(4-aminobutylamino)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

446.4236 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.43088 216.9
[M+Na]+ 469.41282 215.6
[M-H]- 445.41632 216.7
[M+NH4]+ 464.45742 233.2
[M+K]+ 485.38676 208.6
[M+H-H2O]+ 429.42086 209.9
[M+HCOO]- 491.42180 221.3
[M+CH3COO]- 505.43745 241.6
[M+Na-2H]- 467.39827 210.5
[M]+ 446.42305 208.0
[M]- 446.42415 208.0
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.