CID 168160

Argipressin, asu(1,6)-

Structural Information

Molecular Formula
C48H68N14O12
SMILES
C1CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)CCC(=O)N)CC(=O)N)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N
InChI
InChI=1S/C48H68N14O12/c49-37(64)20-19-31-42(69)61-35(25-38(50)65)45(72)59-32(47(74)62-22-8-13-36(62)46(73)58-30(12-7-21-54-48(52)53)41(68)55-26-39(51)66)11-5-2-6-14-40(67)56-33(24-28-15-17-29(63)18-16-28)43(70)60-34(44(71)57-31)23-27-9-3-1-4-10-27/h1,3-4,9-10,15-18,30-36,63H,2,5-8,11-14,19-26H2,(H2,49,64)(H2,50,65)(H2,51,66)(H,55,68)(H,56,67)(H,57,71)(H,58,73)(H,59,72)(H,60,70)(H,61,69)(H4,52,53,54)
InChIKey
RNZNNGJIIRKABQ-UHFFFAOYSA-N
Compound name
N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-benzyl-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

1032.5142 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.5215 302.5
[M+Na]+ 1055.5034 299.4
[M-H]- 1031.5069 295.3
[M+NH4]+ 1050.5480 299.0
[M+K]+ 1071.4774 290.3
[M+H-H2O]+ 1015.5115 267.2
[M+HCOO]- 1077.5124 298.5
[M+CH3COO]- 1091.5281 300.4
[M+Na-2H]- 1053.4889 321.6
[M]+ 1032.5137 317.7
[M]- 1032.5147 317.7
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

patents stripe