CID 484246

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

Structural Information

Molecular Formula
C40H80N20O8
SMILES
CC1(OCCO1)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/C40H80N20O8/c1-40(67-22-23-68-40)11-21-60(28-32(63)57(18-7-15-53-37(45)46)25-30(61)56-29(35(42)66)10-6-14-52-36(43)44)34(65)27-59(20-9-17-55-39(49)50)33(64)26-58(19-8-16-54-38(47)48)31(62)24-51-13-5-3-2-4-12-41/h29,51H,2-28,41H2,1H3,(H2,42,66)(H,56,61)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)(H4,49,50,55)/t29-/m1/s1
InChIKey
JYLRUJWFNMDIFM-GDLZYMKVSA-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-methyl-1,3-dioxolan-2-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

968.6468 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.65408 296.8
[M+Na]+ 991.63602 285.9
[M-H]- 967.63952 298.2
[M+NH4]+ 986.68062 295.9
[M+K]+ 1007.6100 298.5
[M+H-H2O]+ 951.64406 278.6
[M+HCOO]- 1013.6450 294.7
[M+CH3COO]- 1027.6607 296.0
[M+Na-2H]- 989.62147 345.8
[M]+ 968.64625 323.1
[M]- 968.64735 323.1
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.