CID 5466323

Nsc685301

Structural Information

Molecular Formula
C27H41N3O3
SMILES
CC(CCC1=NC(=C(O1)N)C#N)[C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3CCC5[C@@]4(CC[C@@H](C5)O)C)O)C
InChI
InChI=1S/C27H41N3O3/c1-15(4-9-24-30-22(14-28)25(29)33-24)19-7-8-20-18-6-5-16-12-17(31)10-11-26(16,2)21(18)13-23(32)27(19,20)3/h15-21,23,31-32H,4-13,29H2,1-3H3/t15?,16?,17-,18-,19+,20-,21-,23+,26-,27+/m0/s1
InChIKey
PEOWSKIBKZKDAY-PELDGQEBSA-N
Compound name
5-amino-2-[3-[(3S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,3-oxazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.3148 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.32208 210.9
[M+Na]+ 478.30402 218.4
[M-H]- 454.30752 213.4
[M+NH4]+ 473.34862 224.4
[M+K]+ 494.27796 206.6
[M+H-H2O]+ 438.31206 198.8
[M+HCOO]- 500.31300 212.8
[M+CH3COO]- 514.32865 215.4
[M+Na-2H]- 476.28947 204.9
[M]+ 455.31425 199.9
[M]- 455.31535 199.9
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

No patent data available for this compound.