CID 484242

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

Structural Information

Molecular Formula
C41H76N20O6
SMILES
C1=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/C41H76N20O6/c42-15-6-1-2-7-16-52-24-33(63)59(22-10-19-55-40(48)49)27-34(64)60(23-11-20-56-41(50)51)28-36(66)61(25-30-12-4-3-5-13-30)29-35(65)58(21-9-18-54-39(46)47)26-32(62)57-31(37(43)67)14-8-17-53-38(44)45/h3-5,12-13,31,52H,1-2,6-11,14-29,42H2,(H2,43,67)(H,57,62)(H4,44,45,53)(H4,46,47,54)(H4,48,49,55)(H4,50,51,56)/t31-/m1/s1
InChIKey
AMQBABQDAJREBJ-WJOKGBTCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-benzylamino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

944.6257 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.63298 281.3
[M+Na]+ 967.61492 273.1
[M-H]- 943.61842 282.9
[M+NH4]+ 962.65952 281.3
[M+K]+ 983.58886 280.5
[M+H-H2O]+ 927.62296 260.2
[M+HCOO]- 989.62390 280.5
[M+CH3COO]- 1003.6396 282.1
[M+Na-2H]- 965.60037 332.5
[M]+ 944.62515 313.6
[M]- 944.62625 313.6
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.