CID 452088

H-abu-abu-asn-tyr-abu-och3

Structural Information

Molecular Formula
C26H40N6O8
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)OC)N
InChI
InChI=1S/C26H40N6O8/c1-5-16(27)22(35)29-17(6-2)23(36)32-20(13-21(28)34)25(38)31-19(12-14-8-10-15(33)11-9-14)24(37)30-18(7-3)26(39)40-4/h8-11,16-20,33H,5-7,12-13,27H2,1-4H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t16-,17-,18-,19-,20-/m0/s1
InChIKey
QUNVFBSOEZGKNZ-HVTWWXFQSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.2908 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.29808 212.8
[M+Na]+ 587.28002 230.8
[M-H]- 563.28352 230.9
[M+NH4]+ 582.32462 223.1
[M+K]+ 603.25396 221.6
[M+H-H2O]+ 547.28806 213.8
[M+HCOO]- 609.28900 196.0
[M+CH3COO]- 623.30465 271.1
[M+Na-2H]- 585.26547 270.1
[M]+ 564.29025 198.3
[M]- 564.29135 198.3
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.