CID 5479448

Methyl 2-[[2-[[(2s)-2-[4-[(1s)-1-(2-aminopropanoylamino)ethyl]-6-benzyl-7-oxo-3,6-dihydro-2h-azepin-1-yl]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C32H49N5O6
SMILES
C[C@@H](C1=CC(C(=O)N(CC1)[C@@H](C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)OC)CC2=CC=CC=C2)NC(=O)C(C)N
InChI
InChI=1S/C32H49N5O6/c1-18(2)26(30(40)36-27(19(3)4)32(42)43-8)35-29(39)22(7)37-15-14-24(21(6)34-28(38)20(5)33)17-25(31(37)41)16-23-12-10-9-11-13-23/h9-13,17-22,25-27H,14-16,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t20?,21-,22-,25?,26?,27?/m0/s1
InChIKey
IXNGOIYTCQDBNX-SQFQGINYSA-N
Compound name
methyl 2-[[2-[[(2S)-2-[4-[(1S)-1-(2-aminopropanoylamino)ethyl]-6-benzyl-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.3683 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.37558 242.7
[M+Na]+ 622.35752 236.6
[M-H]- 598.36102 246.9
[M+NH4]+ 617.40212 242.0
[M+K]+ 638.33146 246.2
[M+H-H2O]+ 582.36556 233.0
[M+HCOO]- 644.36650 252.4
[M+CH3COO]- 658.38215 274.2
[M+Na-2H]- 620.34297 229.2
[M]+ 599.36775 239.1
[M]- 599.36885 239.1
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.