CID 28963017

(2s)-2-[(1s,2r,4as,7s,8s,8as)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1h-naphthalen-2-yl]-n-tert-butylpropanamide

Structural Information

Molecular Formula
C23H42N2O4
SMILES
C[C@@H]1[C@H](CC[C@]2([C@H]1[C@H]([C@H](CC2)[C@H](C)C(=O)NC(C)(C)C)O)C)NC(=O)CCOC
InChI
InChI=1S/C23H42N2O4/c1-14(21(28)25-22(3,4)5)16-8-11-23(6)12-9-17(15(2)19(23)20(16)27)24-18(26)10-13-29-7/h14-17,19-20,27H,8-13H2,1-7H3,(H,24,26)(H,25,28)/t14-,15+,16+,17-,19+,20-,23-/m0/s1
InChIKey
QRFYOGPESLTHTF-DQVNZRKISA-N
Compound name
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.31445 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.321726 201.8
[M+Na]+ 433.303668 202.0
[M-H]- 409.307174 202.4
[M+NH4]+ 428.348273 214.5
[M+K]+ 449.277608 200.6
[M+H-H2O]+ 393.311710 196.6
[M+HCOO]- 455.312651 211.2
[M+CH3COO]- 469.328301 232.9
[M+Na-2H]- 431.289116 198.5
[M]+ 410.31390142 198.9
[M]- 410.31499858 198.9
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.