CID 469010

Ac-val-phe-psi [ch(o)ch2]-diq-nh-tbu deriv.

Structural Information

Molecular Formula
C31H50N4O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)C
InChI
InChI=1S/C31H50N4O4/c1-20(2)28(32-21(3)36)30(39)33-25(16-22-12-8-7-9-13-22)27(37)19-35-18-24-15-11-10-14-23(24)17-26(35)29(38)34-31(4,5)6/h7-9,12-13,20,23-28,37H,10-11,14-19H2,1-6H3,(H,32,36)(H,33,39)(H,34,38)/t23-,24+,25-,26-,27+,28-/m0/s1
InChIKey
YDVBUHNKHQLBCZ-JZFZMOLRSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.3832 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.39048 231.5
[M+Na]+ 565.37242 224.6
[M-H]- 541.37592 232.1
[M+NH4]+ 560.41702 233.3
[M+K]+ 581.34636 223.6
[M+H-H2O]+ 525.38046 222.6
[M+HCOO]- 587.38140 235.8
[M+CH3COO]- 601.39705 260.4
[M+Na-2H]- 563.35787 224.0
[M]+ 542.38265 224.4
[M]- 542.38375 224.4
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.