CID 91936905

757942-88-4

Structural Information

Molecular Formula
C26H39N5O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C26H39N5O9/c1-14(2)22(25(38)30-20(26(39)40)12-16-7-9-17(33)10-8-16)31-24(37)19(13-21(34)35)29-23(36)18(28-15(3)32)6-4-5-11-27/h7-10,14,18-20,22,33H,4-6,11-13,27H2,1-3H3,(H,28,32)(H,29,36)(H,30,38)(H,31,37)(H,34,35)(H,39,40)/t18-,19-,20-,22-/m0/s1
InChIKey
ITIMHIATVYROGF-XWUOBKMESA-N
Compound name
(3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

724
Patents

565.2748 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.28208 214.3
[M+Na]+ 588.26402 228.9
[M-H]- 564.26752 230.3
[M+NH4]+ 583.30862 222.7
[M+K]+ 604.23796 221.0
[M+H-H2O]+ 548.27206 214.4
[M+HCOO]- 610.27300 196.4
[M+CH3COO]- 624.28865 265.3
[M+Na-2H]- 586.24947 264.4
[M]+ 565.27425 200.8
[M]- 565.27535 200.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe