CID 484258

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C38H78N20O7
SMILES
COCCCN(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/C38H78N20O7/c1-65-22-10-21-58(26-31(61)55(18-7-15-51-36(43)44)24-29(59)54-28(34(40)64)11-6-14-50-35(41)42)33(63)27-57(20-9-17-53-38(47)48)32(62)25-56(19-8-16-52-37(45)46)30(60)23-49-13-5-3-2-4-12-39/h28,49H,2-27,39H2,1H3,(H2,40,64)(H,54,59)(H4,41,42,50)(H4,43,44,51)(H4,45,46,52)(H4,47,48,53)/t28-/m1/s1
InChIKey
IXJQIBULCHHJFU-MUUNZHRXSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(3-methoxypropyl)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

926.6362 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.64348 275.9
[M+Na]+ 949.62542 266.2
[M-H]- 925.62892 276.5
[M+NH4]+ 944.67002 275.1
[M+K]+ 965.59936 274.1
[M+H-H2O]+ 909.63346 256.0
[M+HCOO]- 971.63440 274.5
[M+CH3COO]- 985.65005 276.2
[M+Na-2H]- 947.61087 326.4
[M]+ 926.63565 303.3
[M]- 926.63675 303.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.