CID 515344

Val-asn-asp-leu

Structural Information

Molecular Formula
C19H33N5O8
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C19H33N5O8/c1-8(2)5-12(19(31)32)24-17(29)11(7-14(26)27)22-16(28)10(6-13(20)25)23-18(30)15(21)9(3)4/h8-12,15H,5-7,21H2,1-4H3,(H2,20,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)/t10-,11-,12-,15-/m0/s1
InChIKey
XYWBPLHHAZLXAI-ASHKBJFXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1136
Patents

459.2329 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.24018 195.3
[M+Na]+ 482.22212 210.3
[M-H]- 458.22562 212.7
[M+NH4]+ 477.26672 205.3
[M+K]+ 498.19606 203.8
[M+H-H2O]+ 442.23016 195.7
[M+HCOO]- 504.23110 173.3
[M+CH3COO]- 518.24675 248.6
[M+Na-2H]- 480.20757 191.3
[M]+ 459.23235 181.9
[M]- 459.23345 181.9
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