CID 473115

Chembl143038

Structural Information

Molecular Formula
C30H52N2
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)N)C)CN
InChI
InChI=1S/C30H52N2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25H,1,8-18,31-32H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey
UQSLCFVGPXTNNK-ROUWMTJPSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(aminomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.41306 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.42034 210.7
[M+Na]+ 463.40228 214.2
[M-H]- 439.40578 212.6
[M+NH4]+ 458.44688 234.1
[M+K]+ 479.37622 205.9
[M+H-H2O]+ 423.41032 202.6
[M+HCOO]- 485.41126 212.1
[M+CH3COO]- 499.42691 215.4
[M+Na-2H]- 461.38773 206.0
[M]+ 440.41251 198.7
[M]- 440.41361 198.7
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

No patent data available for this compound.