CID 3011591

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[benzyloxycarbonyl(propyl)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
C44H60N6O14
SMILES
CCCN(C(=O)OCC1=CC=CC=C1)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/C44H60N6O14/c1-7-19-50(44(61)63-25-30-17-13-10-14-18-30)48-40(57)34-20-31(62-24-29-15-11-9-12-16-29)23-49(34)42(59)37(26(3)4)47-41(58)38(27(5)8-2)64-43(60)33(22-36(54)55)46-39(56)32(21-35(52)53)45-28(6)51/h9-18,26-27,31-34,37-38H,7-8,19-25H2,1-6H3,(H,45,51)(H,46,56)(H,47,58)(H,48,57)(H,52,53)(H,54,55)/t27-,31-,32+,33-,34-,37+,38+/m1/s1
InChIKey
AHLIWWSIUZGFCR-FCCSYQBBSA-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-[[phenylmethoxycarbonyl(propyl)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

896.41675 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.42403 287.8
[M+Na]+ 919.40597 285.6
[M-H]- 895.40947 294.7
[M+NH4]+ 914.45057 290.3
[M+K]+ 935.37991 279.3
[M+H-H2O]+ 879.41401 263.5
[M+HCOO]- 941.41495 290.4
[M+CH3COO]- 955.43060 321.7
[M+Na-2H]- 917.39142 319.0
[M]+ 896.41620 325.5
[M]- 896.41730 325.5
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.