CID 5278966

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

Structural Information

Molecular Formula
C34H41N9O7
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)CC(=O)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C34H41N9O7/c35-28(45)17-27-33(50)41-24(6-3-13-38-34(36)37)31(48)42-25(16-20-7-10-21-4-1-2-5-22(21)14-20)30(47)39-18-29(46)40-26(32(49)43-27)15-19-8-11-23(44)12-9-19/h1-2,4-5,7-12,14,24-27,44H,3,6,13,15-18H2,(H2,35,45)(H,39,47)(H,40,46)(H,41,50)(H,42,48)(H,43,49)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
InChIKey
KQODWMUBYGJESZ-NFGXINMFSA-N
Compound name
2-[(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]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.31287 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.32015 261.4
[M+Na]+ 710.30209 264.8
[M-H]- 686.30559 250.1
[M+NH4]+ 705.34669 259.2
[M+K]+ 726.27603 249.1
[M+H-H2O]+ 670.31013 232.2
[M+HCOO]- 732.31107 260.3
[M+CH3COO]- 746.32672 263.5
[M+Na-2H]- 708.28754 272.4
[M]+ 687.31232 277.2
[M]- 687.31342 277.2
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.