CID 5278967

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

Structural Information

Molecular Formula
C35H43N9O7
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)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C35H43N9O7/c36-29(46)14-13-26-33(50)42-25(6-3-15-39-35(37)38)32(49)44-27(18-21-7-10-22-4-1-2-5-23(22)16-21)31(48)40-19-30(47)41-28(34(51)43-26)17-20-8-11-24(45)12-9-20/h1-2,4-5,7-12,16,25-28,45H,3,6,13-15,17-19H2,(H2,36,46)(H,40,48)(H,41,47)(H,42,50)(H,43,51)(H,44,49)(H4,37,38,39)/t25-,26-,27-,28+/m0/s1
InChIKey
NAWXGQPEDXCNJF-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]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.32855 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.33583 264.2
[M+Na]+ 724.31777 267.7
[M-H]- 700.32127 252.9
[M+NH4]+ 719.36237 262.1
[M+K]+ 740.29171 251.9
[M+H-H2O]+ 684.32581 234.9
[M+HCOO]- 746.32675 263.1
[M+CH3COO]- 760.34240 266.2
[M+Na-2H]- 722.30322 275.4
[M]+ 701.32800 280.0
[M]- 701.32910 280.0
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.