CID 452085

H-abu-abu-asn-tyr-thr-oh

Structural Information

Molecular Formula
C25H38N6O9
SMILES
CC[C@@H](C(=O)N[C@@H](CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N
InChI
InChI=1S/C25H38N6O9/c1-4-15(26)21(35)28-16(5-2)22(36)30-18(11-19(27)34)23(37)29-17(10-13-6-8-14(33)9-7-13)24(38)31-20(12(3)32)25(39)40/h6-9,12,15-18,20,32-33H,4-5,10-11,26H2,1-3H3,(H2,27,34)(H,28,35)(H,29,37)(H,30,36)(H,31,38)(H,39,40)/t12-,15+,16+,17+,18+,20+/m1/s1
InChIKey
KOAFWODWSGVWJV-KJSGDYLNSA-N
Compound name
(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.27 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.27728 232.1
[M+Na]+ 589.25922 231.2
[M-H]- 565.26272 234.6
[M+NH4]+ 584.30382 234.6
[M+K]+ 605.23316 228.4
[M+H-H2O]+ 549.26726 212.4
[M+HCOO]- 611.26820 236.0
[M+CH3COO]- 625.28385 269.1
[M+Na-2H]- 587.24467 267.7
[M]+ 566.26945 267.1
[M]- 566.27055 267.1
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

No patent data available for this compound.