CID 3012142

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

907.5419 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.54918 291.3
[M+Na]+ 930.53112 290.6
[M-H]- 906.53462 297.0
[M+NH4]+ 925.57572 294.2
[M+K]+ 946.50506 284.1
[M+H-H2O]+ 890.53916 267.4
[M+HCOO]- 952.54010 294.2
[M+CH3COO]- 966.55575 330.1
[M+Na-2H]- 928.51657 330.8
[M]+ 907.54135 331.8
[M]- 907.54245 331.8
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.