CID 3012132

(2s)-1-[(2s)-2-[[(2s)-2-[[16-[[(1s)-3-amino-1-[[(1s)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C44H70N6O11
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)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/C44H70N6O11/c1-29(2)26-33(42(57)50-25-19-22-35(50)44(60)61)47-41(56)39(30(3)51)49-38(54)24-18-13-11-9-7-5-4-6-8-10-12-17-23-37(53)46-32(28-36(45)52)40(55)48-34(43(58)59)27-31-20-15-14-16-21-31/h14-16,20-21,29-30,32-35,39,51H,4-13,17-19,22-28H2,1-3H3,(H2,45,52)(H,46,53)(H,47,56)(H,48,55)(H,49,54)(H,58,59)(H,60,61)/t30?,32-,33-,34-,35-,39-/m0/s1
InChIKey
LDCIUJQCVGEEFR-BIHRULCSSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.51025 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.51753 283.9
[M+Na]+ 881.49947 281.7
[M-H]- 857.50297 287.7
[M+NH4]+ 876.54407 285.6
[M+K]+ 897.47341 277.7
[M+H-H2O]+ 841.50751 260.6
[M+HCOO]- 903.50845 285.9
[M+CH3COO]- 917.52410 315.7
[M+Na-2H]- 879.48492 314.4
[M]+ 858.50970 317.2
[M]- 858.51080 317.2
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.