CID 484272

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[2-(2-oxoimidazolidin-1-yl)ethyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C39H78N22O7
SMILES
C1CN(C(=O)N1)CCN(CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)C(=O)CN(CCCN=C(N)N)C(=O)CN(CCCN=C(N)N)C(=O)CNCCCCCCN
InChI
InChI=1S/C39H78N22O7/c40-10-3-1-2-4-11-50-23-30(63)59(18-7-14-53-37(46)47)25-32(65)60(19-8-15-54-38(48)49)26-33(66)61(22-21-57-20-16-55-39(57)68)27-31(64)58(17-6-13-52-36(44)45)24-29(62)56-28(34(41)67)9-5-12-51-35(42)43/h28,50H,1-27,40H2,(H2,41,67)(H,55,68)(H,56,62)(H4,42,43,51)(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)/t28-/m1/s1
InChIKey
MNARPVYSINYJIX-MUUNZHRXSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[2-(2-oxoimidazolidin-1-yl)ethyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

966.6424 Da
Monoisotopic Mass

-8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.64968 277.7
[M+Na]+ 989.63162 266.9
[M-H]- 965.63512 276.2
[M+NH4]+ 984.67622 275.6
[M+K]+ 1005.6056 276.9
[M+H-H2O]+ 949.63966 255.9
[M+HCOO]- 1011.6406 274.8
[M+CH3COO]- 1025.6563 276.4
[M+Na-2H]- 987.61707 323.0
[M]+ 966.64185 300.7
[M]- 966.64295 300.7
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

No patent data available for this compound.