CID 468802

Chembl1790659

Structural Information

Molecular Formula
C29H45N5O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CN(CC=C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)N
InChI
InChI=1S/C29H45N5O6/c1-8-15-34(28(38)22(31-26(36)20(6)30)16-21-13-11-10-12-14-21)17-23(35)32-25(19(5)9-2)27(37)33-24(18(3)4)29(39)40-7/h8,10-14,18-20,22,24-25H,1,9,15-17,30H2,2-7H3,(H,31,36)(H,32,35)(H,33,37)/t19-,20-,22-,24-,25-/m0/s1
InChIKey
NGHFBNUPEILASF-RCQCCBJZSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.337 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.34428 223.1
[M+Na]+ 582.32622 243.8
[M-H]- 558.32972 240.0
[M+NH4]+ 577.37082 240.0
[M+K]+ 598.30016 236.8
[M+H-H2O]+ 542.33426 228.1
[M+HCOO]- 604.33520 208.6
[M+CH3COO]- 618.35085 272.6
[M+Na-2H]- 580.31167 219.5
[M]+ 559.33645 213.8
[M]- 559.33755 213.8
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.