CID 9851104

Cyclo(arg-gly-asp-d-phe-val)

Structural Information

Molecular Formula
C26H38N8O7
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
InChI
InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
InChIKey
YYQUWEHEBOMRPH-NYUBLWNDSA-N
Compound name
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

343
Patents

574.2863 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.29358 249.2
[M+Na]+ 597.27552 250.4
[M-H]- 573.27902 236.9
[M+NH4]+ 592.32012 245.7
[M+K]+ 613.24946 234.0
[M+H-H2O]+ 557.28356 220.5
[M+HCOO]- 619.28450 247.2
[M+CH3COO]- 633.30015 251.8
[M+Na-2H]- 595.26097 257.6
[M]+ 574.28575 257.6
[M]- 574.28685 257.6
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