CID 15958569

(2s)-2-[(2s)-2-(15-{n-[(1s)-1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamoyl}pentadecanoylamino)-3-(4-aminophenyl)propanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C55H81N7O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)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/C55H81N7O8/c1-38(2)33-45(52(66)61-46(34-39(3)4)53(67)60-44(51(57)65)35-40-23-17-15-18-24-40)58-49(63)27-21-13-11-9-7-5-6-8-10-12-14-22-28-50(64)59-47(36-42-29-31-43(56)32-30-42)54(68)62-48(55(69)70)37-41-25-19-16-20-26-41/h15-20,23-26,29-32,38-39,44-48H,5-14,21-22,27-28,33-37,56H2,1-4H3,(H2,57,65)(H,58,63)(H,59,64)(H,60,67)(H,61,66)(H,62,68)(H,69,70)/t44-,45-,46-,47-,48-/m0/s1
InChIKey
CVXQRKPPTBLQCH-KUJURARGSA-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-methyl-1-oxopentan-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

967.6147 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.62198 313.8
[M+Na]+ 990.60392 315.3
[M-H]- 966.60742 320.5
[M+NH4]+ 985.64852 317.8
[M+K]+ 1006.5779 307.4
[M+H-H2O]+ 950.61196 289.1
[M+HCOO]- 1012.6129 317.3
[M+CH3COO]- 1026.6286 343.3
[M+Na-2H]- 988.58937 353.7
[M]+ 967.61415 361.8
[M]- 967.61525 361.8
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.