CID 197302

Cyclo(valyl-leucyl-tryptophyl-glutamyl-alanyl)

Structural Information

Molecular Formula
C30H42N6O7
SMILES
C[C@@H](C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=C)C)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CCC(=O)O)C=O)N
InChI
InChI=1S/C30H42N6O7/c1-16(2)12-23(35-30(43)26(17(3)4)36-27(40)18(5)31)29(42)34-24(28(41)33-20(15-37)10-11-25(38)39)13-19-14-32-22-9-7-6-8-21(19)22/h6-9,14-15,17-18,20,23-24,26,32H,1,10-13,31H2,2-5H3,(H,33,41)(H,34,42)(H,35,43)(H,36,40)(H,38,39)/t18-,20+,23-,24+,26+/m0/s1
InChIKey
DHIQQDQGWWOERP-SEHYTIIPSA-N
Compound name
(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpent-4-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

31
Patents

598.3115 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31878 237.7
[M+Na]+ 621.30072 239.2
[M-H]- 597.30422 240.9
[M+NH4]+ 616.34532 229.4
[M+K]+ 637.27466 235.9
[M+H-H2O]+ 581.30876 217.4
[M+HCOO]- 643.30970 201.7
[M+CH3COO]- 657.32535 273.5
[M+Na-2H]- 619.28617 265.9
[M]+ 598.31095 277.0
[M]- 598.31205 277.0
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

patents stripe