CID 484257

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

Structural Information

Molecular Formula
C42H78N20O6
SMILES
CC1=CC=C(C=C1)CN(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/C42H78N20O6/c1-30-11-13-31(14-12-30)25-62(29-36(66)59(21-7-18-55-40(47)48)26-33(63)58-32(38(44)68)10-6-17-54-39(45)46)37(67)28-61(23-9-20-57-42(51)52)35(65)27-60(22-8-19-56-41(49)50)34(64)24-53-16-5-3-2-4-15-43/h11-14,32,53H,2-10,15-29,43H2,1H3,(H2,44,68)(H,58,63)(H4,45,46,54)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)/t32-/m1/s1
InChIKey
HSTXGFMMHBWLQO-JGCGQSQUSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[(4-methylphenyl)methyl]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

958.6413 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.64858 286.1
[M+Na]+ 981.63052 278.0
[M-H]- 957.63402 287.9
[M+NH4]+ 976.67512 286.1
[M+K]+ 997.60446 285.0
[M+H-H2O]+ 941.63856 265.1
[M+HCOO]- 1003.6395 285.3
[M+CH3COO]- 1017.6552 286.7
[M+Na-2H]- 979.61597 337.5
[M]+ 958.64075 318.3
[M]- 958.64185 318.3
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.