CID 3011836

(4s)-5-[[(1s)-2-[[(1s)-1-[[(1s)-1-[[(1r)-1-formyl-2-(3-phenylpropylsulfanyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2,2-dimethyl-propyl]amino]-1-(o-tolylmethyl)-2-oxo-ethyl]amino]-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C47H66N6O13S
SMILES
CC1=CC=CC=C1C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCCCC2=CC=CC=C2)C=O)C(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C47H66N6O13S/c1-28(2)23-34(43(63)48-32(26-54)27-67-22-12-16-30-14-8-7-9-15-30)52-46(66)41(47(4,5)6)53-45(65)35(24-31-17-11-10-13-29(31)3)51-42(62)33(18-20-38(56)57)50-44(64)36(25-40(60)61)49-37(55)19-21-39(58)59/h7-11,13-15,17,26,28,32-36,41H,12,16,18-25,27H2,1-6H3,(H,48,63)(H,49,55)(H,50,64)(H,51,62)(H,52,66)(H,53,65)(H,56,57)(H,58,59)(H,60,61)/t32-,33+,34+,35+,36+,41-/m1/s1
InChIKey
UXSGUVXVFQPYAV-STEQQKHMSA-N
Compound name
(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-(3-phenylpropylsulfanyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.44086 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.44814 292.8
[M+Na]+ 977.43008 292.5
[M-H]- 953.43358 301.1
[M+NH4]+ 972.47468 296.5
[M+K]+ 993.40402 283.4
[M+H-H2O]+ 937.43812 270.0
[M+HCOO]- 999.43906 296.5
[M+CH3COO]- 1013.4547 330.2
[M+Na-2H]- 975.41553 332.2
[M]+ 954.44031 336.6
[M]- 954.44141 336.6
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.