CID 15958536

(2s)-2-[[(2r)-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-methylsulfonyl-propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C54H78N6O11S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CS(=O)(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C54H78N6O11S/c1-37(2)33-44(51(65)57-43(50(55)64)34-40-29-31-42(32-30-40)41-25-19-16-20-26-41)58-53(67)49(38(3)61)60-48(63)28-22-14-12-10-8-6-5-7-9-11-13-21-27-47(62)56-46(36-72(4,70)71)52(66)59-45(54(68)69)35-39-23-17-15-18-24-39/h15-20,23-26,29-32,37-38,43-46,49,61H,5-14,21-22,27-28,33-36H2,1-4H3,(H2,55,64)(H,56,62)(H,57,65)(H,58,67)(H,59,66)(H,60,63)(H,68,69)/t38?,43-,44-,45-,46-,49-/m0/s1
InChIKey
ICTJBQUQMGFZOD-NMVNVVLVSA-N
Compound name
(2S)-2-[[(2R)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1018.5449 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.5522 309.9
[M+Na]+ 1041.5341 312.6
[M-H]- 1017.5376 318.0
[M+NH4]+ 1036.5787 314.5
[M+K]+ 1057.5081 302.2
[M+H-H2O]+ 1001.5422 286.0
[M+HCOO]- 1063.5431 314.1
[M+CH3COO]- 1077.5588 341.7
[M+Na-2H]- 1039.5196 348.3
[M]+ 1018.5444 358.0
[M]- 1018.5454 358.0
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.