CID 15956208

(4r)-n-[(1r)-3-amino-1-(cyclobutylmethyl)-2,3-dioxo-propyl]-3-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-bicyclo[3.1.0]hexane-4-carboxamide

Structural Information

Molecular Formula
C28H46N4O5
SMILES
CC1(C2C1[C@H](C(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@H](CC3CCC3)C(=O)C(=O)N)C
InChI
InChI=1S/C28H46N4O5/c1-26(2,3)22(31-25(37)32-27(4,5)6)20(33)15-13-16-19(28(16,7)8)18(15)24(36)30-17(21(34)23(29)35)12-14-10-9-11-14/h14-19,22H,9-13H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,37)/t15?,16?,17-,18+,19?,22-/m1/s1
InChIKey
VXVFZJNHGHBDKQ-BJOFJHLTSA-N
Compound name
(2R)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.3468 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.35408 228.1
[M+Na]+ 541.33602 224.1
[M-H]- 517.33952 232.4
[M+NH4]+ 536.38062 226.2
[M+K]+ 557.30996 226.4
[M+H-H2O]+ 501.34406 219.1
[M+HCOO]- 563.34500 236.1
[M+CH3COO]- 577.36065 260.5
[M+Na-2H]- 539.32147 220.2
[M]+ 518.34625 236.9
[M]- 518.34735 236.9
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.