CID 471577

Asp-asp-leu

Structural Information

Molecular Formula
C14H23N3O8
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C14H23N3O8/c1-6(2)3-9(14(24)25)17-13(23)8(5-11(20)21)16-12(22)7(15)4-10(18)19/h6-9H,3-5,15H2,1-2H3,(H,16,22)(H,17,23)(H,18,19)(H,20,21)(H,24,25)/t7-,8-,9-/m0/s1
InChIKey
SBHUBSDEZQFJHJ-CIUDSAMLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16667
Patents

361.14853 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15581 184.9
[M+Na]+ 384.13775 196.3
[M-H]- 360.14125 195.9
[M+NH4]+ 379.18235 191.1
[M+K]+ 400.11169 188.3
[M+H-H2O]+ 344.14579 175.1
[M+HCOO]- 406.14673 173.5
[M+CH3COO]- 420.16238 219.8
[M+Na-2H]- 382.12320 173.2
[M]+ 361.14798 175.2
[M]- 361.14908 175.2
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.