CID 11542235

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

Structural Information

Molecular Formula
C35H46N12O6
SMILES
C1[C@H]2C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CC3=C1C4=CC=CC=C4N3)CCCN=C(N)N)CCCN=C(N)N)CC5=CC=C(C=C5)O
InChI
InChI=1S/C35H46N12O6/c36-34(37)40-13-3-7-24-30(50)46-25(8-4-14-41-35(38)39)33(53)47-18-27-22(21-5-1-2-6-23(21)43-27)16-28(47)32(52)42-17-29(49)44-26(31(51)45-24)15-19-9-11-20(48)12-10-19/h1-2,5-6,9-12,24-26,28,43,48H,3-4,7-8,13-18H2,(H,42,52)(H,44,49)(H,45,51)(H,46,50)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26+,28-/m0/s1
InChIKey
NCXIBCOEQMTTJQ-NAVOWQOKSA-N
Compound name
2-[3-[(3S,6S,9R,15S)-3-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13,24-hexazatetracyclo[13.11.0.017,25.018,23]hexacosa-17(25),18,20,22-tetraen-6-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.36633 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.37361 264.5
[M+Na]+ 753.35555 267.0
[M-H]- 729.35905 251.7
[M+NH4]+ 748.40015 262.1
[M+K]+ 769.32949 257.8
[M+H-H2O]+ 713.36359 236.5
[M+HCOO]- 775.36453 262.9
[M+CH3COO]- 789.38018 265.9
[M+Na-2H]- 751.34100 273.0
[M]+ 730.36578 281.6
[M]- 730.36688 281.6
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.