CID 6479715

(e)-4-[[(1s)-2-[[(1s)-3-amino-1-[[2-[[12-[[(1s,2r)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-12-oxo-dodecyl]amino]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C46H66N8O10
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCNC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C46H66N8O10/c1-3-31(2)42(46(64)52-34(43(48)61)27-32-19-13-11-14-20-32)54-38(56)23-17-9-7-5-4-6-8-10-18-26-49-40(58)30-50-44(62)36(29-37(47)55)53-45(63)35(28-33-21-15-12-16-22-33)51-39(57)24-25-41(59)60/h11-16,19-22,24-25,31,34-36,42H,3-10,17-18,23,26-30H2,1-2H3,(H2,47,55)(H2,48,61)(H,49,58)(H,50,62)(H,51,57)(H,52,64)(H,53,63)(H,54,56)(H,59,60)/b25-24+/t31-,34+,35+,36+,42+/m1/s1
InChIKey
ALLAFRKTPZNMHZ-SBENFVBASA-N
Compound name
(E)-4-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[12-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

890.4902 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.49748 293.6
[M+Na]+ 913.47942 291.3
[M-H]- 889.48292 298.5
[M+NH4]+ 908.52402 295.9
[M+K]+ 929.45336 286.9
[M+H-H2O]+ 873.48746 269.7
[M+HCOO]- 935.48840 295.8
[M+CH3COO]- 949.50405 330.2
[M+Na-2H]- 911.46487 333.1
[M]+ 890.48965 333.9
[M]- 890.49075 333.9
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.