CID 129903268

3-[[3-[[(2s)-2-[[(2s,3r)-2-[[(2s,3r)-2-acetamido-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-2-oxo-4-phenyl-butanoyl]amino]propanoic acid

Structural Information

Molecular Formula
C28H41N5O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C28H41N5O9/c1-6-15(2)22(31-18(5)35)26(40)33-23(17(4)34)27(41)30-16(3)25(39)32-20(14-19-10-8-7-9-11-19)24(38)28(42)29-13-12-21(36)37/h7-11,15-17,20,22-23,34H,6,12-14H2,1-5H3,(H,29,42)(H,30,41)(H,31,35)(H,32,39)(H,33,40)(H,36,37)/t15-,16+,17-,20?,22+,23+/m1/s1
InChIKey
STGPHGQKWOQBDY-HSHUMUACSA-N
Compound name
3-[[3-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.2904 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.29768 221.3
[M+Na]+ 614.27962 238.3
[M-H]- 590.28312 240.3
[M+NH4]+ 609.32422 235.9
[M+K]+ 630.25356 231.6
[M+H-H2O]+ 574.28766 224.1
[M+HCOO]- 636.28860 201.2
[M+CH3COO]- 650.30425 271.6
[M+Na-2H]- 612.26507 271.0
[M]+ 591.28985 210.5
[M]- 591.29095 210.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.