CID 9917968

Trodusquemine

Structural Information

Molecular Formula
C37H72N4O5S
SMILES
C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCNCCCN)C)O)C
InChI
InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1
InChIKey
WUJVPODXELZABP-FWJXURDUSA-N
Compound name
[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

1979
Patents

684.52234 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.52962 250.3
[M+Na]+ 707.51156 241.5
[M-H]- 683.51506 244.8
[M+NH4]+ 702.55616 254.9
[M+K]+ 723.48550 238.6
[M+H-H2O]+ 667.51960 246.0
[M+HCOO]- 729.52054 245.1
[M+CH3COO]- 743.53619 285.8
[M+Na-2H]- 705.49701 247.2
[M]+ 684.52179 247.6
[M]- 684.52289 247.6
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