CID 3011588

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-2-[[[benzyl(methyl)carbamoyl]-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
C45H63N7O13
SMILES
CCCN(C(=O)N(C)CC1=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/C45H63N7O13/c1-8-20-52(45(63)50(7)24-30-16-12-10-13-17-30)49-41(59)35-21-32(64-26-31-18-14-11-15-19-31)25-51(35)43(61)38(27(3)4)48-42(60)39(28(5)9-2)65-44(62)34(23-37(56)57)47-40(58)33(22-36(54)55)46-29(6)53/h10-19,27-28,32-35,38-39H,8-9,20-26H2,1-7H3,(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,54,55)(H,56,57)/t28-,32-,33+,34-,35-,38+,39+/m1/s1
InChIKey
LNCIZOSTZQJKIM-DHYKVORFSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[[benzyl(methyl)carbamoyl]-propylamino]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

909.44836 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.45564 295.0
[M+Na]+ 932.43758 292.7
[M-H]- 908.44108 302.6
[M+NH4]+ 927.48218 297.7
[M+K]+ 948.41152 286.6
[M+H-H2O]+ 892.44562 270.4
[M+HCOO]- 954.44656 297.6
[M+CH3COO]- 968.46221 328.8
[M+Na-2H]- 930.42303 328.5
[M]+ 909.44781 336.2
[M]- 909.44891 336.2
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.