CID 5277564

(2s)-2-[[(2s)-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C49H70N5O11P
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC=C(C=C2)OP(=O)(O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C49H70N5O11P/c1-3-35(2)45(48(59)52-40(46(50)57)32-36-22-16-14-17-23-36)54-44(56)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(55)51-41(33-38-28-30-39(31-29-38)65-66(62,63)64)47(58)53-42(49(60)61)34-37-24-18-15-19-25-37/h14-19,22-25,28-31,35,40-42,45H,3-13,20-21,26-27,32-34H2,1-2H3,(H2,50,57)(H,51,55)(H,52,59)(H,53,58)(H,54,56)(H,60,61)(H2,62,63,64)/t35?,40-,41-,42-,45-/m0/s1
InChIKey
WSJPMMSDODBPNW-CIOFKMLWSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

935.48096 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.48824 293.4
[M+Na]+ 958.47018 296.1
[M-H]- 934.47368 299.5
[M+NH4]+ 953.51478 296.9
[M+K]+ 974.44412 286.7
[M+H-H2O]+ 918.47822 269.6
[M+HCOO]- 980.47916 297.1
[M+CH3COO]- 994.49481 327.4
[M+Na-2H]- 956.45563 326.6
[M]+ 935.48041 328.7
[M]- 935.48151 328.7
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.