CID 484290

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-(1h-benzimidazol-2-ylmethyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C42H76N22O6
SMILES
C1=CC=C2C(=C1)NC(=N2)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/C42H76N22O6/c43-14-5-1-2-6-15-53-23-34(66)62(21-9-18-56-41(49)50)26-35(67)63(22-10-19-57-42(51)52)27-37(69)64(24-32-58-29-11-3-4-12-30(29)59-32)28-36(68)61(20-8-17-55-40(47)48)25-33(65)60-31(38(44)70)13-7-16-54-39(45)46/h3-4,11-12,31,53H,1-2,5-10,13-28,43H2,(H2,44,70)(H,58,59)(H,60,65)(H4,45,46,54)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)/t31-/m1/s1
InChIKey
OIETXHDSNQXVGY-WJOKGBTCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(1H-benzimidazol-2-ylmethyl)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

984.63184 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.63912 285.8
[M+Na]+ 1007.6211 277.3
[M-H]- 983.62456 285.3
[M+NH4]+ 1002.6657 285.0
[M+K]+ 1023.5950 286.1
[M+H-H2O]+ 967.62910 263.7
[M+HCOO]- 1029.6300 283.9
[M+CH3COO]- 1043.6457 285.3
[M+Na-2H]- 1005.6065 330.7
[M]+ 984.63129 316.6
[M]- 984.63239 316.6
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.