CID 5479449

Methyl 2-[[2-[[(2s)-2-[5-[(1s)-1-(2-aminopropanoylamino)ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C32H51N5O5
SMILES
C[C@@H](C1=CC(CN(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/C32H51N5O5/c1-19(2)27(31(40)36-28(20(3)4)32(41)42-8)35-30(39)23(7)37-15-14-26(22(6)34-29(38)21(5)33)17-25(18-37)16-24-12-10-9-11-13-24/h9-13,17,19-23,25,27-28H,14-16,18,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t21?,22-,23-,25?,27?,28?/m0/s1
InChIKey
AAROLUGLGDXGEZ-LXNURSQLSA-N
Compound name
methyl 2-[[2-[[(2S)-2-[5-[(1S)-1-(2-aminopropanoylamino)ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.38904 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.39632 241.5
[M+Na]+ 608.37826 234.6
[M-H]- 584.38176 245.3
[M+NH4]+ 603.42286 241.2
[M+K]+ 624.35220 243.5
[M+H-H2O]+ 568.38630 231.6
[M+HCOO]- 630.38724 250.9
[M+CH3COO]- 644.40289 271.4
[M+Na-2H]- 606.36371 228.3
[M]+ 585.38849 236.8
[M]- 585.38959 236.8
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.