CID 484276

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

Structural Information

Molecular Formula
C42H77N21O8
SMILES
C1=CC(=CC=C1CCN(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)[N+](=O)[O-]
InChI
InChI=1S/C42H77N21O8/c43-15-3-1-2-4-16-53-25-34(65)60(22-7-19-56-41(49)50)27-36(67)61(23-8-20-57-42(51)52)28-37(68)62(24-14-30-10-12-31(13-11-30)63(70)71)29-35(66)59(21-6-18-55-40(47)48)26-33(64)58-32(38(44)69)9-5-17-54-39(45)46/h10-13,32,53H,1-9,14-29,43H2,(H2,44,69)(H,58,64)(H4,45,46,54)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)/t32-/m1/s1
InChIKey
XTJZOWJOWWVXQQ-JGCGQSQUSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[2-(4-nitrophenyl)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

1003.6264 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.6337 278.0
[M+Na]+ 1026.6156 268.6
[M-H]- 1002.6191 280.9
[M+NH4]+ 1021.6602 278.3
[M+K]+ 1042.5896 276.8
[M+H-H2O]+ 986.62366 258.3
[M+HCOO]- 1048.6246 277.5
[M+CH3COO]- 1062.6403 279.1
[M+Na-2H]- 1024.6011 335.8
[M]+ 1003.6259 313.1
[M]- 1003.6269 313.1
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.