CID 142494154

Claramine

Structural Information

Molecular Formula
C37H72N4O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4[C@@]3(CC[C@@H](C4)O)C)NCCCNCCCCNCCCN)C
InChI
InChI=1S/C37H72N4O/c1-27(2)11-8-12-28(3)31-13-14-32-30-26-35(41-24-10-23-40-21-7-6-20-39-22-9-19-38)34-25-29(42)15-17-37(34,5)33(30)16-18-36(31,32)4/h27-35,39-42H,6-26,38H2,1-5H3/t28-,29+,30+,31-,32+,33+,34?,35-,36-,37-/m1/s1
InChIKey
NRDCWXLXPKROKL-LJWFXSKRSA-N
Compound name
(3S,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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

6
References

6
Patents

588.5706 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.57788 246.9
[M+Na]+ 611.55982 240.0
[M-H]- 587.56332 244.4
[M+NH4]+ 606.60442 256.3
[M+K]+ 627.53376 233.4
[M+H-H2O]+ 571.56786 239.1
[M+HCOO]- 633.56880 249.6
[M+CH3COO]- 647.58445 275.7
[M+Na-2H]- 609.54527 238.3
[M]+ 588.57005 239.0
[M]- 588.57115 239.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe