CID 11629133

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

Structural Information

Molecular Formula
C33H44N12O6S
SMILES
C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=NC3=CC=CC=C3S2)CCCN=C(N)N)CCCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C33H44N12O6S/c34-32(35)38-13-3-6-21-29(49)43-22(7-4-14-39-33(36)37)30(50)45-24(16-27-42-20-5-1-2-8-25(20)52-27)28(48)40-17-26(47)41-23(31(51)44-21)15-18-9-11-19(46)12-10-18/h1-2,5,8-12,21-24,46H,3-4,6-7,13-17H2,(H,40,48)(H,41,47)(H,43,49)(H,44,51)(H,45,50)(H4,34,35,38)(H4,36,37,39)/t21-,22-,23+,24-/m0/s1
InChIKey
YIZXNLFFKYBSBQ-XQUALCHDSA-N
Compound name
2-[3-[(2S,5S,8S,14R)-8-(1,3-benzothiazol-2-ylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)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

1
References

0
Patents

736.32275 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.33003 273.3
[M+Na]+ 759.31197 278.3
[M-H]- 735.31547 262.3
[M+NH4]+ 754.35657 272.2
[M+K]+ 775.28591 266.6
[M+H-H2O]+ 719.32001 245.0
[M+HCOO]- 781.32095 272.6
[M+CH3COO]- 795.33660 275.4
[M+Na-2H]- 757.29742 281.9
[M]+ 736.32220 295.4
[M]- 736.32330 295.4
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.