CID 486033

Sm-2

Structural Information

Molecular Formula
C32H58N4O5S
SMILES
CC([C@H]1CC[C@@H]2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OS(=O)(=O)O)C)C)C(=O)NCCCNCCCCNCCCN
InChI
InChI=1S/C32H58N4O5S/c1-23(30(37)36-21-7-20-35-18-5-4-17-34-19-6-16-33)27-10-11-28-26-9-8-24-22-25(41-42(38,39)40)12-14-31(24,2)29(26)13-15-32(27,28)3/h8,23,25-29,34-35H,4-7,9-22,33H2,1-3H3,(H,36,37)(H,38,39,40)/t23?,25?,26?,27-,28+,29?,31+,32-/m1/s1
InChIKey
FNEHFORNUBHMIE-UBFWEGPNSA-N
Compound name
[(10R,13S,14S,17R)-17-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

894
Patents

610.4128 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.42008 232.8
[M+Na]+ 633.40202 227.6
[M-H]- 609.40552 230.2
[M+NH4]+ 628.44662 241.1
[M+K]+ 649.37596 224.1
[M+H-H2O]+ 593.41006 227.5
[M+HCOO]- 655.41100 233.5
[M+CH3COO]- 669.42665 270.2
[M+Na-2H]- 631.38747 233.6
[M]+ 610.41225 231.0
[M]- 610.41335 231.0
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

patents stripe