CID 15958584

(2s)-2-[(2s)-2-(15-{n-[(1s)-1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylthiopropyl]carbamoyl}pentadecanoylamino)-3-carbamoylpropanoylamino]-4-phenylbutanoic acid

Structural Information

Molecular Formula
C50H77N7O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C50H77N7O9S/c1-35(2)32-41(48(63)56-40(46(52)61)33-37-24-18-15-19-25-37)57-47(62)38(30-31-67-3)53-44(59)26-20-12-10-8-6-4-5-7-9-11-13-21-27-45(60)54-42(34-43(51)58)49(64)55-39(50(65)66)29-28-36-22-16-14-17-23-36/h14-19,22-25,35,38-42H,4-13,20-21,26-34H2,1-3H3,(H2,51,58)(H2,52,61)(H,53,59)(H,54,60)(H,55,64)(H,56,63)(H,57,62)(H,65,66)/t38-,39-,40-,41-,42-/m0/s1
InChIKey
PMAQLLASZSRKBY-FDXDWZSASA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

951.55035 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.55763 309.2
[M+Na]+ 974.53957 310.4
[M-H]- 950.54307 315.2
[M+NH4]+ 969.58417 313.1
[M+K]+ 990.51351 302.8
[M+H-H2O]+ 934.54761 286.6
[M+HCOO]- 996.54855 312.7
[M+CH3COO]- 1010.5642 336.6
[M+Na-2H]- 972.52502 348.3
[M]+ 951.54980 356.6
[M]- 951.55090 356.6
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.