CID 3012156

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

Structural Information

Molecular Formula
C49H73N7O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2C[C@H](CN2C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C49H73N7O10/c1-33(2)27-38(46(62)53-37(45(51)61)28-34-21-15-13-16-22-34)54-48(64)41-30-36(57)32-56(41)44(60)26-20-12-10-8-6-4-3-5-7-9-11-19-25-43(59)52-39(31-42(50)58)47(63)55-40(49(65)66)29-35-23-17-14-18-24-35/h13-18,21-24,33,36-41,57H,3-12,19-20,25-32H2,1-2H3,(H2,50,58)(H2,51,61)(H,52,59)(H,53,62)(H,54,64)(H,55,63)(H,65,66)/t36-,37+,38+,39+,40+,41+/m1/s1
InChIKey
RMOVGWUCYBUFIS-RNCOVUDYSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

919.5419 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.54918 299.2
[M+Na]+ 942.53112 298.8
[M-H]- 918.53462 303.5
[M+NH4]+ 937.57572 301.7
[M+K]+ 958.50506 294.7
[M+H-H2O]+ 902.53916 274.7
[M+HCOO]- 964.54010 301.5
[M+CH3COO]- 978.55575 330.4
[M+Na-2H]- 940.51657 331.3
[M]+ 919.54135 337.1
[M]- 919.54245 337.1
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.