CID 500602

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s,2s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[ethyl-[[(1s)-1-phenylethyl]carbamoyl]amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]-hydroxy-amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C45H64N8O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NN(CC)C(=O)N[C@@H](C)C2=CC=CC=C2)OCC3=CC=CC=C3)N(C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)O
InChI
InChI=1S/C45H64N8O13/c1-8-27(5)39(53(65)43(62)33(20-21-36(55)56)48-40(59)34(23-37(57)58)47-29(7)54)42(61)49-38(26(3)4)44(63)51-24-32(66-25-30-16-12-10-13-17-30)22-35(51)41(60)50-52(9-2)45(64)46-28(6)31-18-14-11-15-19-31/h10-19,26-28,32-35,38-39,65H,8-9,20-25H2,1-7H3,(H,46,64)(H,47,54)(H,48,59)(H,49,61)(H,50,60)(H,55,56)(H,57,58)/t27-,28-,32+,33+,34-,35-,38-,39-/m0/s1
InChIKey
OYDOIUOPTVTFPM-DQPRJFCNSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[ethyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

924.4593 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.46658 300.0
[M+Na]+ 947.44852 296.6
[M-H]- 923.45202 307.9
[M+NH4]+ 942.49312 302.6
[M+K]+ 963.42246 292.3
[M+H-H2O]+ 907.45656 274.8
[M+HCOO]- 969.45750 302.2
[M+CH3COO]- 983.47315 304.1
[M+Na-2H]- 945.43397 335.6
[M]+ 924.45875 341.5
[M]- 924.45985 341.5
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.