CID 3012134

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

Structural Information

Molecular Formula
C48H73N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)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/C48H73N7O10/c1-4-32(2)42(46(62)52-36(44(50)60)29-34-23-17-15-18-24-34)55-47(63)43(33(3)56)54-41(59)28-22-14-12-10-8-6-5-7-9-11-13-21-27-40(58)51-37(31-39(49)57)45(61)53-38(48(64)65)30-35-25-19-16-20-26-35/h15-20,23-26,32-33,36-38,42-43,56H,4-14,21-22,27-31H2,1-3H3,(H2,49,57)(H2,50,60)(H,51,58)(H,52,62)(H,53,61)(H,54,59)(H,55,63)(H,64,65)/t32-,33?,36-,37-,38-,42-,43-/m0/s1
InChIKey
HXVMUZWCFFTWNB-YAHAKZMSSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-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

2
References

0
Patents

907.5419 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.54918 298.4
[M+Na]+ 930.53112 296.8
[M-H]- 906.53462 304.2
[M+NH4]+ 925.57572 301.2
[M+K]+ 946.50506 291.1
[M+H-H2O]+ 890.53916 274.4
[M+HCOO]- 952.54010 301.0
[M+CH3COO]- 966.55575 330.9
[M+Na-2H]- 928.51657 337.8
[M]+ 907.54135 340.3
[M]- 907.54245 340.3
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.