CID 3549397

H-b-asp-leu-oh

Structural Information

Molecular Formula
C10H18N2O5
SMILES
CC(C)CC(C(=O)O)NC(=O)CC(C(=O)O)N
InChI
InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKey
IYJILWQAFPUBHP-UHFFFAOYSA-N
Compound name
2-[(3-amino-3-carboxypropanoyl)amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.12157 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.12885 157.9
[M+Na]+ 269.11079 160.2
[M-H]- 245.11429 154.3
[M+NH4]+ 264.15539 172.1
[M+K]+ 285.08473 160.8
[M+H-H2O]+ 229.11883 151.8
[M+HCOO]- 291.11977 174.5
[M+CH3COO]- 305.13542 196.4
[M+Na-2H]- 267.09624 153.7
[M]+ 246.12102 155.2
[M]- 246.12212 155.2
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

patents stripe