CID 364634

Nsc631169

Structural Information

Molecular Formula
C33H42N6O9
SMILES
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)C(CCC(=O)O)N
InChI
InChI=1S/C33H42N6O9/c1-18(2)13-25(31(45)39-27(33(47)48)15-20-16-35-24-6-4-3-5-22(20)24)38-32(46)26(14-19-7-9-21(40)10-8-19)37-28(41)17-36-30(44)23(34)11-12-29(42)43/h3-10,16,18,23,25-27,35,40H,11-15,17,34H2,1-2H3,(H,36,44)(H,37,41)(H,38,46)(H,39,45)(H,42,43)(H,47,48)
InChIKey
MIJCDWNGIJKCBO-UHFFFAOYSA-N
Compound name
4-amino-5-[[2-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.30133 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.30861 247.3
[M+Na]+ 689.29055 249.1
[M-H]- 665.29405 250.3
[M+NH4]+ 684.33515 250.6
[M+K]+ 705.26449 246.6
[M+H-H2O]+ 649.29859 225.7
[M+HCOO]- 711.29953 251.6
[M+CH3COO]- 725.31518 280.9
[M+Na-2H]- 687.27600 274.8
[M]+ 666.30078 285.4
[M]- 666.30188 285.4
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.