CID 5278968

Cyclo (-nal-gly-d-tyr-glu-arg-)

Structural Information

Molecular Formula
C35H42N8O8
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=C(N)N)CCC(=O)O)CC4=CC=C(C=C4)O
InChI
InChI=1S/C35H42N8O8/c36-35(37)38-15-3-6-25-32(49)43-27(18-21-7-10-22-4-1-2-5-23(22)16-21)31(48)39-19-29(45)40-28(17-20-8-11-24(44)12-9-20)34(51)42-26(33(50)41-25)13-14-30(46)47/h1-2,4-5,7-12,16,25-28,44H,3,6,13-15,17-19H2,(H,39,48)(H,40,45)(H,41,50)(H,42,51)(H,43,49)(H,46,47)(H4,36,37,38)/t25-,26-,27-,28+/m0/s1
InChIKey
QIZZLDFGVSXENK-LAJGZZDBSA-N
Compound name
3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.31256 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.31984 262.6
[M+Na]+ 725.30178 266.1
[M-H]- 701.30528 251.4
[M+NH4]+ 720.34638 260.3
[M+K]+ 741.27572 249.0
[M+H-H2O]+ 685.30982 233.4
[M+HCOO]- 747.31076 261.4
[M+CH3COO]- 761.32641 264.6
[M+Na-2H]- 723.28723 271.7
[M]+ 702.31201 276.2
[M]- 702.31311 276.2
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.