CID 484275

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-imidazol-1-ylpropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C40H78N22O6
SMILES
C1=CN(C=N1)CCCN(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/C40H78N22O6/c41-11-3-1-2-4-12-51-24-32(64)60(20-7-15-55-39(47)48)26-34(66)61(21-8-16-56-40(49)50)28-35(67)62(22-9-18-58-23-17-52-29-58)27-33(65)59(19-6-14-54-38(45)46)25-31(63)57-30(36(42)68)10-5-13-53-37(43)44/h17,23,29-30,51H,1-16,18-22,24-28,41H2,(H2,42,68)(H,57,63)(H4,43,44,53)(H4,45,46,54)(H4,47,48,55)(H4,49,50,56)/t30-/m1/s1
InChIKey
LYYVJNVBHFCLGS-SSEXGKCCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(3-imidazol-1-ylpropyl)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

962.64746 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.65474 286.7
[M+Na]+ 985.63668 277.5
[M-H]- 961.64018 285.8
[M+NH4]+ 980.68128 285.5
[M+K]+ 1001.6106 286.0
[M+H-H2O]+ 945.64472 264.8
[M+HCOO]- 1007.6457 284.4
[M+CH3COO]- 1021.6613 285.8
[M+Na-2H]- 983.62213 331.3
[M]+ 962.64691 315.5
[M]- 962.64801 315.5
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.