CID 484273

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[2-(1-methylpyrrol-2-yl)ethyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C41H79N21O6
SMILES
CN1C=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
InChI
InChI=1S/C41H79N21O6/c1-58-20-7-11-30(58)13-24-62(29-34(65)59(21-8-17-54-39(46)47)26-32(63)57-31(37(43)68)12-6-16-53-38(44)45)36(67)28-61(23-10-19-56-41(50)51)35(66)27-60(22-9-18-55-40(48)49)33(64)25-52-15-5-3-2-4-14-42/h7,11,20,31,52H,2-6,8-10,12-19,21-29,42H2,1H3,(H2,43,68)(H,57,63)(H4,44,45,53)(H4,46,47,54)(H4,48,49,55)(H4,50,51,56)/t31-/m1/s1
InChIKey
GFJRZJLYVYBICN-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-(1-methylpyrrol-2-yl)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

961.6522 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.65948 291.2
[M+Na]+ 984.64142 282.6
[M-H]- 960.64492 291.9
[M+NH4]+ 979.68602 290.7
[M+K]+ 1000.6154 291.6
[M+H-H2O]+ 944.64946 269.8
[M+HCOO]- 1006.6504 289.6
[M+CH3COO]- 1020.6661 290.9
[M+Na-2H]- 982.62687 337.8
[M]+ 961.65165 321.7
[M]- 961.65275 321.7
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.