CID 11600139

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

Structural Information

Molecular Formula
C34H46N12O6
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=CNC3=CC=CC=C32)CCCN=C(N)N)CCCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C34H46N12O6/c35-33(36)39-13-3-7-24-30(50)44-25(8-4-14-40-34(37)38)31(51)46-27(16-20-17-41-23-6-2-1-5-22(20)23)29(49)42-18-28(48)43-26(32(52)45-24)15-19-9-11-21(47)12-10-19/h1-2,5-6,9-12,17,24-27,41,47H,3-4,7-8,13-16,18H2,(H,42,49)(H,43,48)(H,44,50)(H,45,52)(H,46,51)(H4,35,36,39)(H4,37,38,40)/t24-,25-,26+,27-/m0/s1
InChIKey
VSEIZGMFFUOOST-NFGXINMFSA-N
Compound name
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-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

718.36633 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.37361 265.8
[M+Na]+ 741.35555 268.7
[M-H]- 717.35905 253.7
[M+NH4]+ 736.40015 263.5
[M+K]+ 757.32949 258.6
[M+H-H2O]+ 701.36359 236.2
[M+HCOO]- 763.36453 264.2
[M+CH3COO]- 777.38018 267.2
[M+Na-2H]- 739.34100 274.7
[M]+ 718.36578 282.6
[M]- 718.36688 282.6
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

No patent data available for this compound.