CID 11563406

Cyclo[-arg-arg-ala-gly-(d-tyr)-]

Structural Information

Molecular Formula
C26H41N11O6
SMILES
C[C@H]1C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)CC2=CC=C(C=C2)O
InChI
InChI=1S/C26H41N11O6/c1-14-21(40)33-13-20(39)35-19(12-15-6-8-16(38)9-7-15)24(43)37-18(5-3-11-32-26(29)30)23(42)36-17(22(41)34-14)4-2-10-31-25(27)28/h6-9,14,17-19,38H,2-5,10-13H2,1H3,(H,33,40)(H,34,41)(H,35,39)(H,36,42)(H,37,43)(H4,27,28,31)(H4,29,30,32)/t14-,17-,18-,19+/m0/s1
InChIKey
BTIJGXPZQDOTCR-UDTPNQRGSA-N
Compound name
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

603.32416 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.33144 254.0
[M+Na]+ 626.31338 254.4
[M-H]- 602.31688 240.6
[M+NH4]+ 621.35798 250.5
[M+K]+ 642.28732 242.6
[M+H-H2O]+ 586.32142 225.7
[M+HCOO]- 648.32236 251.6
[M+CH3COO]- 662.33801 255.0
[M+Na-2H]- 624.29883 267.8
[M]+ 603.32361 264.7
[M]- 603.32471 264.7
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

No patent data available for this compound.