CID 15958581

(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-(4-aminophenyl)propanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C54H79N7O8S
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](CC2=CC=C(C=C2)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C54H79N7O8S/c1-38(2)34-45(52(66)59-44(50(56)64)35-39-22-16-14-17-23-39)60-51(65)43(32-33-70-3)57-48(62)26-20-12-10-8-6-4-5-7-9-11-13-21-27-49(63)58-46(36-41-28-30-42(55)31-29-41)53(67)61-47(54(68)69)37-40-24-18-15-19-25-40/h14-19,22-25,28-31,38,43-47H,4-13,20-21,26-27,32-37,55H2,1-3H3,(H2,56,64)(H,57,62)(H,58,63)(H,59,66)(H,60,65)(H,61,67)(H,68,69)/t43-,44-,45-,46-,47-/m0/s1
InChIKey
LCWUCIPHRJOYLY-RGZYMCLJSA-N
Compound name
(2S)-2-[[(2S)-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]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

985.5711 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.57838 318.6
[M+Na]+ 1008.5603 322.0
[M-H]- 984.56382 325.2
[M+NH4]+ 1003.6049 323.4
[M+K]+ 1024.5343 313.5
[M+H-H2O]+ 968.56836 295.1
[M+HCOO]- 1030.5693 322.7
[M+CH3COO]- 1044.5850 342.4
[M+Na-2H]- 1006.5458 357.6
[M]+ 985.57055 369.8
[M]- 985.57165 369.8
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.