CID 3011592

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[3-phenylpropanoyl(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
C45H62N6O13
SMILES
CCCN(C(=O)CCC1=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/C45H62N6O13/c1-7-21-51(36(53)20-19-30-15-11-9-12-16-30)49-42(59)35-22-32(63-26-31-17-13-10-14-18-31)25-50(35)44(61)39(27(3)4)48-43(60)40(28(5)8-2)64-45(62)34(24-38(56)57)47-41(58)33(23-37(54)55)46-29(6)52/h9-18,27-28,32-35,39-40H,7-8,19-26H2,1-6H3,(H,46,52)(H,47,58)(H,48,60)(H,49,59)(H,54,55)(H,56,57)/t28-,32-,33+,34-,35-,39+,40+/m1/s1
InChIKey
BMSJVWYCYZOCPA-IGKRIYNSSA-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-[[3-phenylpropanoyl(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

894.4375 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.44478 289.0
[M+Na]+ 917.42672 287.4
[M-H]- 893.43022 296.1
[M+NH4]+ 912.47132 291.8
[M+K]+ 933.40066 280.8
[M+H-H2O]+ 877.43476 264.7
[M+HCOO]- 939.43570 291.9
[M+CH3COO]- 953.45135 322.7
[M+Na-2H]- 915.41217 320.6
[M]+ 894.43695 328.3
[M]- 894.43805 328.3
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.