CID 44598469

Chembl569462

Structural Information

Molecular Formula
C34H65N3O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)NCCCNCCCCN)C
InChI
InChI=1S/C34H65N3O2/c1-24(2)10-8-11-25(3)28-12-13-29-27-22-31(37-21-9-20-36-19-7-6-18-35)34(39)23-26(38)14-17-33(34,5)30(27)15-16-32(28,29)4/h24-31,36-39H,6-23,35H2,1-5H3/t25-,26+,27+,28-,29+,30+,31-,32-,33-,34+/m1/s1
InChIKey
IHMUWFNGVXNPJR-QQFOGAIFSA-N
Compound name
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

547.5077 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.51498 237.1
[M+Na]+ 570.49692 233.2
[M-H]- 546.50042 234.3
[M+NH4]+ 565.54152 250.0
[M+K]+ 586.47086 226.9
[M+H-H2O]+ 530.50496 230.9
[M+HCOO]- 592.50590 238.4
[M+CH3COO]- 606.52155 261.6
[M+Na-2H]- 568.48237 230.2
[M]+ 547.50715 229.1
[M]- 547.50825 229.1
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