CID 11700373

Cyclo[-arg-orn-nal-gly-(d-tyr)-]

Structural Information

Molecular Formula
C35H45N9O6
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=CC3=CC=CC=C3C=C2)CCCN)CCCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C35H45N9O6/c36-15-3-7-26-33(49)44-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(47)40-20-30(46)41-29(18-21-10-13-25(45)14-11-21)34(50)43-27(32(48)42-26)8-4-16-39-35(37)38/h1-2,5-6,9-14,17,26-29,45H,3-4,7-8,15-16,18-20,36H2,(H,40,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)(H4,37,38,39)/t26-,27-,28-,29+/m0/s1
InChIKey
PQRGMMZMNMESFN-XFTNXAEASA-N
Compound name
2-[3-[(2S,5S,8S,14R)-5-(3-aminopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-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

687.3493 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.35658 263.1
[M+Na]+ 710.33852 267.1
[M-H]- 686.34202 250.9
[M+NH4]+ 705.38312 260.9
[M+K]+ 726.31246 251.5
[M+H-H2O]+ 670.34656 234.1
[M+HCOO]- 732.34750 261.9
[M+CH3COO]- 746.36315 265.1
[M+Na-2H]- 708.32397 273.8
[M]+ 687.34875 277.8
[M]- 687.34985 277.8
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.