CID 15958585

(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]-3-naphthylpropanoic acid

Structural Information

Molecular Formula
C53H77N7O9S
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](CC2=CC=CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C53H77N7O9S/c1-36(2)32-43(51(66)58-42(49(55)64)33-37-22-15-14-16-23-37)59-50(65)41(30-31-70-3)56-47(62)28-17-12-10-8-6-4-5-7-9-11-13-18-29-48(63)57-44(35-46(54)61)52(67)60-45(53(68)69)34-39-26-21-25-38-24-19-20-27-40(38)39/h14-16,19-27,36,41-45H,4-13,17-18,28-35H2,1-3H3,(H2,54,61)(H2,55,64)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,60,67)(H,68,69)/t41-,42-,43-,44-,45-/m0/s1
InChIKey
KQMMAXKKHYDVQX-JAUPIYOJSA-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]-3-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

987.55035 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.55763 313.7
[M+Na]+ 1010.5396 315.5
[M-H]- 986.54307 320.1
[M+NH4]+ 1005.5842 318.0
[M+K]+ 1026.5135 307.9
[M+H-H2O]+ 970.54761 291.0
[M+HCOO]- 1032.5486 317.5
[M+CH3COO]- 1046.5642 343.6
[M+Na-2H]- 1008.5250 352.9
[M]+ 987.54980 363.6
[M]- 987.55090 363.6
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.