CID 479512

(3s)-4-[[(1s,2s)-1-[[(1s)-3-amino-1-[[(1s)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C32H42N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C32H42N6O11/c1-3-16(2)27(38-30(46)23(15-26(42)43)35-28(44)21(33)12-17-4-8-19(39)9-5-17)31(47)36-22(14-25(34)41)29(45)37-24(32(48)49)13-18-6-10-20(40)11-7-18/h4-11,16,21-24,27,39-40H,3,12-15,33H2,1-2H3,(H2,34,41)(H,35,44)(H,36,47)(H,37,45)(H,38,46)(H,42,43)(H,48,49)/t16-,21-,22-,23-,24-,27-/m0/s1
InChIKey
IJGBXZKBIFSCOF-BSCPTUPJSA-N
Compound name
(3S)-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.29114 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.29842 253.2
[M+Na]+ 709.28036 252.3
[M-H]- 685.28386 257.6
[M+NH4]+ 704.32496 256.0
[M+K]+ 725.25430 248.5
[M+H-H2O]+ 669.28840 231.5
[M+HCOO]- 731.28934 256.9
[M+CH3COO]- 745.30499 289.6
[M+Na-2H]- 707.26581 289.6
[M]+ 686.29059 290.7
[M]- 686.29169 290.7
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.