CID 3012139

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C47H71N7O10S
SMILES
CC([C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)O
InChI
InChI=1S/C47H71N7O10S/c1-32(55)42(46(62)51-35(27-28-65-2)44(60)52-36(43(49)59)29-33-21-15-13-16-22-33)54-41(58)26-20-12-10-8-6-4-3-5-7-9-11-19-25-40(57)50-37(31-39(48)56)45(61)53-38(47(63)64)30-34-23-17-14-18-24-34/h13-18,21-24,32,35-38,42,55H,3-12,19-20,25-31H2,1-2H3,(H2,48,56)(H2,49,59)(H,50,57)(H,51,62)(H,52,60)(H,53,61)(H,54,58)(H,63,64)/t32?,35-,36-,37-,38-,42-/m0/s1
InChIKey
HMAFORWGSBXMSV-OFCZGOTQSA-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-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-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

925.4983 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.50558 302.2
[M+Na]+ 948.48752 302.6
[M-H]- 924.49102 307.9
[M+NH4]+ 943.53212 305.7
[M+K]+ 964.46146 296.2
[M+H-H2O]+ 908.49556 279.5
[M+HCOO]- 970.49650 305.5
[M+CH3COO]- 984.51215 330.1
[M+Na-2H]- 946.47297 340.9
[M]+ 925.49775 347.5
[M]- 925.49885 347.5
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.