CID 3011598

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[[(1s)-1-cyclohexylethyl]carbamoyl-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
C45H69N7O13
SMILES
CCCN(C(=O)N[C@@H](C)C1CCCCC1)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/C45H69N7O13/c1-8-20-52(45(63)46-28(6)31-18-14-11-15-19-31)50-41(59)35-21-32(64-25-30-16-12-10-13-17-30)24-51(35)43(61)38(26(3)4)49-42(60)39(27(5)9-2)65-44(62)34(23-37(56)57)48-40(58)33(22-36(54)55)47-29(7)53/h10,12-13,16-17,26-28,31-35,38-39H,8-9,11,14-15,18-25H2,1-7H3,(H,46,63)(H,47,53)(H,48,58)(H,49,60)(H,50,59)(H,54,55)(H,56,57)/t27-,28+,32-,33+,34-,35-,38+,39+/m1/s1
InChIKey
RDAJWGCMGWTFJX-XHHRVKTFSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[[(1S)-1-cyclohexylethyl]carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-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

915.49536 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.50264 295.3
[M+Na]+ 938.48458 291.0
[M-H]- 914.48808 301.5
[M+NH4]+ 933.52918 297.0
[M+K]+ 954.45852 287.1
[M+H-H2O]+ 898.49262 270.5
[M+HCOO]- 960.49356 296.9
[M+CH3COO]- 974.50921 299.0
[M+Na-2H]- 936.47003 329.3
[M]+ 915.49481 331.2
[M]- 915.49591 331.2
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.