CID 464501

Ac-ser-leu-asn-phe[chohch2]pro-ile-hphe-ome

Structural Information

Molecular Formula
C47H70N8O11
SMILES
CCC(C)C(C(=O)NC(CCC1=CC=CC=C1)C(=O)OC)NC(=O)C2CCCN2CC([C@H](CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C)O
InChI
InChI=1S/C47H70N8O11/c1-7-29(4)41(46(64)50-33(47(65)66-6)21-20-31-15-10-8-11-16-31)54-45(63)38-19-14-22-55(38)26-39(58)34(24-32-17-12-9-13-18-32)51-43(61)36(25-40(48)59)53-42(60)35(23-28(2)3)52-44(62)37(27-56)49-30(5)57/h8-13,15-18,28-29,33-39,41,56,58H,7,14,19-27H2,1-6H3,(H2,48,59)(H,49,57)(H,50,64)(H,51,61)(H,52,62)(H,53,60)(H,54,63)/t29?,33?,34-,35?,36?,37?,38?,39?,41?/m0/s1
InChIKey
WDNXPQBQMYPKKS-YCITWVRPSA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

922.5164 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.52368 300.4
[M+Na]+ 945.50562 297.8
[M-H]- 921.50912 307.1
[M+NH4]+ 940.55022 303.0
[M+K]+ 961.47956 294.6
[M+H-H2O]+ 905.51366 274.8
[M+HCOO]- 967.51460 302.7
[M+CH3COO]- 981.53025 304.5
[M+Na-2H]- 943.49107 335.8
[M]+ 922.51585 342.8
[M]- 922.51695 342.8
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.