CID 452089

H-abu-abu-asn-tyr-abu-nh2

Structural Information

Molecular Formula
C25H39N7O7
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)N)N
InChI
InChI=1S/C25H39N7O7/c1-4-15(26)22(36)30-17(6-3)23(37)32-19(12-20(27)34)25(39)31-18(11-13-7-9-14(33)10-8-13)24(38)29-16(5-2)21(28)35/h7-10,15-19,33H,4-6,11-12,26H2,1-3H3,(H2,27,34)(H2,28,35)(H,29,38)(H,30,36)(H,31,39)(H,32,37)/t15-,16-,17-,18-,19-/m0/s1
InChIKey
IGLJMYWKBQSKFQ-VMXHOPILSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]butanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.2911 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.29838 233.8
[M+Na]+ 572.28032 233.8
[M-H]- 548.28382 235.7
[M+NH4]+ 567.32492 211.0
[M+K]+ 588.25426 231.5
[M+H-H2O]+ 532.28836 214.4
[M+HCOO]- 594.28930 184.6
[M+CH3COO]- 608.30495 272.0
[M+Na-2H]- 570.26577 270.5
[M]+ 549.29055 271.1
[M]- 549.29165 271.1
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.