CID 484255

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

Structural Information

Molecular Formula
C41H77N21O6
SMILES
C1=CC=NC(=C1)CCN(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/C41H77N21O6/c42-14-4-1-2-5-15-52-25-33(64)60(22-9-19-56-40(48)49)27-35(66)61(23-10-20-57-41(50)51)28-36(67)62(24-13-30-11-3-6-16-53-30)29-34(65)59(21-8-18-55-39(46)47)26-32(63)58-31(37(43)68)12-7-17-54-38(44)45/h3,6,11,16,31,52H,1-2,4-5,7-10,12-15,17-29,42H2,(H2,43,68)(H,58,63)(H4,44,45,54)(H4,46,47,55)(H4,48,49,56)(H4,50,51,57)/t31-/m1/s1
InChIKey
QNNIRNJSZSJIIK-WJOKGBTCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(2-pyridin-2-ylethyl)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

959.6366 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.64388 281.5
[M+Na]+ 982.62582 272.7
[M-H]- 958.62932 281.6
[M+NH4]+ 977.67042 280.8
[M+K]+ 998.59976 279.3
[M+H-H2O]+ 942.63386 259.9
[M+HCOO]- 1004.6348 280.0
[M+CH3COO]- 1018.6505 281.6
[M+Na-2H]- 980.61127 330.9
[M]+ 959.63605 312.0
[M]- 959.63715 312.0
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.