CID 471574

Nh2-asp-leu-ala-phe-cooh

Structural Information

Molecular Formula
C22H32N4O7
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C22H32N4O7/c1-12(2)9-16(25-20(30)15(23)11-18(27)28)21(31)24-13(3)19(29)26-17(22(32)33)10-14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33)/t13-,15-,16-,17-/m0/s1
InChIKey
ROAZDQFCZQGLHS-HJWJTTGWSA-N
Compound name
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.2271 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.23438 212.2
[M+Na]+ 487.21632 207.9
[M-H]- 463.21982 210.5
[M+NH4]+ 482.26092 208.1
[M+K]+ 503.19026 210.1
[M+H-H2O]+ 447.22436 203.3
[M+HCOO]- 509.22530 188.3
[M+CH3COO]- 523.24095 244.6
[M+Na-2H]- 485.20177 202.2
[M]+ 464.22655 208.9
[M]- 464.22765 208.9
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.