CID 484259

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

Structural Information

Molecular Formula
C41H82N20O6
SMILES
C1CCC(CC1)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/C41H82N20O6/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/h30-31,52H,1-29,42H2,(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
PEYGUWBRGDDODO-WJOKGBTCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(cyclohexylmethyl)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

950.6726 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.67988 272.9
[M+Na]+ 973.66182 263.2
[M-H]- 949.66532 273.4
[M+NH4]+ 968.70642 272.1
[M+K]+ 989.63576 272.1
[M+H-H2O]+ 933.66986 252.0
[M+HCOO]- 995.67080 271.6
[M+CH3COO]- 1009.6865 273.4
[M+Na-2H]- 971.64727 325.1
[M]+ 950.67205 301.3
[M]- 950.67315 301.3
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.