CID 452087

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

Structural Information

Molecular Formula
C25H38N6O8
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](CC)C(=O)O)N
InChI
InChI=1S/C25H38N6O8/c1-4-15(26)21(34)28-16(5-2)22(35)31-19(12-20(27)33)24(37)30-18(11-13-7-9-14(32)10-8-13)23(36)29-17(6-3)25(38)39/h7-10,15-19,32H,4-6,11-12,26H2,1-3H3,(H2,27,33)(H,28,34)(H,29,36)(H,30,37)(H,31,35)(H,38,39)/t15-,16-,17-,18-,19-/m0/s1
InChIKey
ZEVYXNQECVXPBY-VMXHOPILSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.2751 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.28238 231.1
[M+Na]+ 573.26432 231.0
[M-H]- 549.26782 224.8
[M+NH4]+ 568.30892 215.1
[M+K]+ 589.23826 227.7
[M+H-H2O]+ 533.27236 211.7
[M+HCOO]- 595.27330 189.0
[M+CH3COO]- 609.28895 267.4
[M+Na-2H]- 571.24977 266.1
[M]+ 550.27455 266.1
[M]- 550.27565 266.1
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.