CID 449124

Argifin

Structural Information

Molecular Formula
C29H41N9O10
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N1)C(=O)O)C(=O)O)CC2=CC=CC=C2)C)CCCN=C(N)NC(=O)NC
InChI
InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
InChIKey
UHBHXSDKGLPPGO-HTDHLNIYSA-N
Compound name
(2R,5S,8S,11S,15S)-5-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-8-benzyl-2,7-dimethyl-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-11,15-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

0
Patents

675.29767 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.30495 261.7
[M+Na]+ 698.28689 261.3
[M-H]- 674.29039 250.7
[M+NH4]+ 693.33149 258.0
[M+K]+ 714.26083 244.7
[M+H-H2O]+ 658.29493 232.2
[M+HCOO]- 720.29587 259.1
[M+CH3COO]- 734.31152 262.4
[M+Na-2H]- 696.27234 273.0
[M]+ 675.29712 270.3
[M]- 675.29822 270.3
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.