CID 500612

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

Structural Information

Molecular Formula
C45H64N8O12S
SMILES
CCCN(C(=O)NCC1=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)N(C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)S)OCC3=CC=CC=C3
InChI
InChI=1S/C45H64N8O12S/c1-7-21-52(45(64)46-24-30-15-11-9-12-16-30)50-41(60)35-22-32(65-26-31-17-13-10-14-18-31)25-51(35)44(63)38(27(3)4)49-42(61)39(28(5)8-2)53(66)43(62)33(19-20-36(55)56)48-40(59)34(23-37(57)58)47-29(6)54/h9-18,27-28,32-35,38-39,66H,7-8,19-26H2,1-6H3,(H,46,64)(H,47,54)(H,48,59)(H,49,61)(H,50,60)(H,55,56)(H,57,58)/t28-,32+,33+,34-,35-,38-,39-/m0/s1
InChIKey
SRRWNVOTWNKANO-YEFARLPMSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[benzylcarbamoyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-sulfanylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.43646 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.44374 301.8
[M+Na]+ 963.42568 301.2
[M-H]- 939.42918 309.9
[M+NH4]+ 958.47028 305.6
[M+K]+ 979.39962 295.4
[M+H-H2O]+ 923.43372 278.2
[M+HCOO]- 985.43466 305.2
[M+CH3COO]- 999.45031 307.0
[M+Na-2H]- 961.41113 337.5
[M]+ 940.43591 349.4
[M]- 940.43701 349.4
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.