CID 11578266

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

Structural Information

Molecular Formula
C33H40N8O6
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C33H40N8O6/c1-19-29(44)41-26(17-21-8-11-22-5-2-3-6-23(22)15-21)30(45)37-18-28(43)39-27(16-20-9-12-24(42)13-10-20)32(47)40-25(31(46)38-19)7-4-14-36-33(34)35/h2-3,5-6,8-13,15,19,25-27,42H,4,7,14,16-18H2,1H3,(H,37,45)(H,38,46)(H,39,43)(H,40,47)(H,41,44)(H4,34,35,36)/t19-,25-,26-,27+/m0/s1
InChIKey
QIIRMEQQWHHKMV-HNDFRXHXSA-N
Compound name
2-[3-[(2S,5S,8S,14R)-14-[(4-hydroxyphenyl)methyl]-5-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

2
References

0
Patents

644.30707 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.31435 256.4
[M+Na]+ 667.29629 261.0
[M-H]- 643.29979 244.6
[M+NH4]+ 662.34089 254.3
[M+K]+ 683.27023 243.8
[M+H-H2O]+ 627.30433 227.7
[M+HCOO]- 689.30527 255.6
[M+CH3COO]- 703.32092 259.0
[M+Na-2H]- 665.28174 265.0
[M]+ 644.30652 270.1
[M]- 644.30762 270.1
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.