CID 484254

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C42H78N20O7
SMILES
COC1=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/C42H78N20O7/c1-69-31-13-11-30(12-14-31)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
INKGTASFVMGYOR-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-methoxyphenyl)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

974.6362 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.64348 286.4
[M+Na]+ 997.62542 277.8
[M-H]- 973.62892 288.1
[M+NH4]+ 992.67002 286.1
[M+K]+ 1013.5994 284.9
[M+H-H2O]+ 957.63346 265.3
[M+HCOO]- 1019.6344 285.3
[M+CH3COO]- 1033.6501 286.7
[M+Na-2H]- 995.61087 337.7
[M]+ 974.63565 316.5
[M]- 974.63675 316.5
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.