CID 3011587

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-2-[[1,3-benzodioxol-5-ylmethylcarbamoyl(propyl)amino]carbamoyl]-4-benzyloxy-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
C45H61N7O15
SMILES
CCCN(C(=O)NCC1=CC2=C(C=C1)OCO2)NC(=O)[C@H]3C[C@H](CN3C(=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)OCC4=CC=CC=C4
InChI
InChI=1S/C45H61N7O15/c1-7-16-52(45(63)46-21-29-14-15-34-35(17-29)66-24-65-34)50-41(59)33-18-30(64-23-28-12-10-9-11-13-28)22-51(33)43(61)38(25(3)4)49-42(60)39(26(5)8-2)67-44(62)32(20-37(56)57)48-40(58)31(19-36(54)55)47-27(6)53/h9-15,17,25-26,30-33,38-39H,7-8,16,18-24H2,1-6H3,(H,46,63)(H,47,53)(H,48,58)(H,49,60)(H,50,59)(H,54,55)(H,56,57)/t26-,30-,31+,32-,33-,38+,39+/m1/s1
InChIKey
VWMQHUWFCXWTDV-XHGDGRJASA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[1,3-benzodioxol-5-ylmethylcarbamoyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]oxy-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

939.42255 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.42983 305.8
[M+Na]+ 962.41177 301.2
[M-H]- 938.41527 313.2
[M+NH4]+ 957.45637 308.2
[M+K]+ 978.38571 303.6
[M+H-H2O]+ 922.41981 285.4
[M+HCOO]- 984.42075 307.7
[M+CH3COO]- 998.43640 309.6
[M+Na-2H]- 960.39722 336.1
[M]+ 939.42200 342.6
[M]- 939.42310 342.6
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.