CID 485300

Ac-ile-ser-(2nal)-glu-leu-oh

Structural Information

Molecular Formula
C35H49N5O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)C
InChI
InChI=1S/C35H49N5O10/c1-6-20(4)30(36-21(5)42)34(48)40-28(18-41)33(47)38-26(17-22-11-12-23-9-7-8-10-24(23)16-22)32(46)37-25(13-14-29(43)44)31(45)39-27(35(49)50)15-19(2)3/h7-12,16,19-20,25-28,30,41H,6,13-15,17-18H2,1-5H3,(H,36,42)(H,37,46)(H,38,47)(H,39,45)(H,40,48)(H,43,44)(H,49,50)/t20-,25-,26-,27-,28-,30-/m0/s1
InChIKey
ZONWOTZZFKHBBY-LVGZRSEFSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.34796 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.35524 254.3
[M+Na]+ 722.33718 253.7
[M-H]- 698.34068 259.1
[M+NH4]+ 717.38178 257.3
[M+K]+ 738.31112 247.5
[M+H-H2O]+ 682.34522 233.4
[M+HCOO]- 744.34616 258.3
[M+CH3COO]- 758.36181 291.4
[M+Na-2H]- 720.32263 289.7
[M]+ 699.34741 293.8
[M]- 699.34851 293.8
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

No patent data available for this compound.