CID 3012151

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

Structural Information

Molecular Formula
C48H73N7O11S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C48H73N7O11S/c1-33(2)28-37(45(60)53-36(44(50)59)29-34-22-16-14-17-23-34)54-47(62)40(32-67(3,65)66)52-43(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-42(57)51-38(31-41(49)56)46(61)55-39(48(63)64)30-35-24-18-15-19-25-35/h14-19,22-25,33,36-40H,4-13,20-21,26-32H2,1-3H3,(H2,49,56)(H2,50,59)(H,51,57)(H,52,58)(H,53,60)(H,54,62)(H,55,61)(H,63,64)/t36-,37-,38-,39-,40-/m0/s1
InChIKey
JMAFZYSSUKCTPB-HECCNADXSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

955.50885 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.51613 297.9
[M+Na]+ 978.49807 298.4
[M-H]- 954.50157 304.4
[M+NH4]+ 973.54267 301.5
[M+K]+ 994.47201 290.5
[M+H-H2O]+ 938.50611 275.0
[M+HCOO]- 1000.5071 301.4
[M+CH3COO]- 1014.5227 335.0
[M+Na-2H]- 976.48352 337.0
[M]+ 955.50830 342.2
[M]- 955.50940 342.2
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.