CID 3011599

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[propyl-[[(1s)-1-(1h-tetrazol-5-yl)ethyl]carbamoyl]amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butoxy]carbonyl-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C40H59N11O13
SMILES
CCCN(C(=O)N[C@@H](C)C1=NNN=N1)NC(=O)[C@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C40H59N11O13/c1-8-15-51(40(62)41-23(6)34-45-48-49-46-34)47-36(58)29-16-26(63-20-25-13-11-10-12-14-25)19-50(29)38(60)32(21(3)4)44-37(59)33(22(5)9-2)64-39(61)28(18-31(55)56)43-35(57)27(17-30(53)54)42-24(7)52/h10-14,21-23,26-29,32-33H,8-9,15-20H2,1-7H3,(H,41,62)(H,42,52)(H,43,57)(H,44,59)(H,47,58)(H,53,54)(H,55,56)(H,45,46,48,49)/t22-,23+,26-,27+,28-,29-,32+,33+/m1/s1
InChIKey
AUYRVVADQCGIEW-AUKOCWPOSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2R,4R)-4-phenylmethoxy-2-[[propyl-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]carbamoyl]amino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

901.4294 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.43668 284.2
[M+Na]+ 924.41862 279.4
[M-H]- 900.42212 285.1
[M+NH4]+ 919.46322 284.0
[M+K]+ 940.39256 275.0
[M+H-H2O]+ 884.42666 258.2
[M+HCOO]- 946.42760 283.9
[M+CH3COO]- 960.44325 286.1
[M+Na-2H]- 922.40407 303.9
[M]+ 901.42885 316.9
[M]- 901.42995 316.9
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.