CID 6482412

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-3-cyclohexyl-n1-[(1s)-1-ethyl-2,3-dioxo-3-[(1h-tetrazol-5-ylmethyl)amino]propyl]-

Structural Information

Molecular Formula
C33H51N11O6
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC2=NNN=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C33H51N11O6/c1-6-20(5)27(40-30(47)23(15-19(3)4)38-31(48)25-17-34-13-14-35-25)32(49)39-24(16-21-11-9-8-10-12-21)29(46)37-22(7-2)28(45)33(50)36-18-26-41-43-44-42-26/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,36,50)(H,37,46)(H,38,48)(H,39,49)(H,40,47)(H,41,42,43,44)/t20-,22-,23-,24-,27?/m0/s1
InChIKey
AMYSFGSIGMNXKX-MVJLQHTOSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.4024 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.40968 252.1
[M+Na]+ 720.39162 251.0
[M-H]- 696.39512 246.4
[M+NH4]+ 715.43622 251.5
[M+K]+ 736.36556 242.3
[M+H-H2O]+ 680.39966 227.0
[M+HCOO]- 742.40060 252.4
[M+CH3COO]- 756.41625 287.9
[M+Na-2H]- 718.37707 267.0
[M]+ 697.40185 284.5
[M]- 697.40295 284.5
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.