CID 10372867

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

Structural Information

Molecular Formula
C37H49N11O6
SMILES
CN1[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C1=O)CCCN=C(N)N)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N
InChI
InChI=1S/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)47-28(20-23-10-13-24-6-2-3-7-25(24)18-23)32(51)44-21-31(50)45-29(19-22-11-14-26(49)15-12-22)33(52)46-27(35(48)54)8-4-16-42-36(38)39/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,53)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30+/m1/s1
InChIKey
VAYYUNLHETXDDD-ATIZSFMBSA-N
Compound name
2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-4-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

743.3867 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.39398 275.9
[M+Na]+ 766.37592 279.1
[M-H]- 742.37942 264.8
[M+NH4]+ 761.42052 274.0
[M+K]+ 782.34986 264.7
[M+H-H2O]+ 726.38396 246.7
[M+HCOO]- 788.38490 274.6
[M+CH3COO]- 802.40055 277.4
[M+Na-2H]- 764.36137 291.3
[M]+ 743.38615 295.2
[M]- 743.38725 295.2
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.