CID 484280

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

Structural Information

Molecular Formula
C42H86N20O6
SMILES
CCCCCCCCN(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/C42H86N20O6/c1-2-3-4-5-8-11-23-61(30-35(65)59(24-13-20-55-40(47)48)28-33(63)58-32(38(44)68)16-12-19-54-39(45)46)37(67)31-62(26-15-22-57-42(51)52)36(66)29-60(25-14-21-56-41(49)50)34(64)27-53-18-10-7-6-9-17-43/h32,53H,2-31,43H2,1H3,(H2,44,68)(H,58,63)(H4,45,46,54)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)/t32-/m1/s1
InChIKey
BAMSSUVPDQEJIN-JGCGQSQUSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-octylamino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

966.7039 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.71118 284.4
[M+Na]+ 989.69312 275.2
[M-H]- 965.69662 285.1
[M+NH4]+ 984.73772 283.7
[M+K]+ 1005.6671 282.5
[M+H-H2O]+ 949.70116 264.3
[M+HCOO]- 1011.7021 282.9
[M+CH3COO]- 1025.7178 284.5
[M+Na-2H]- 987.67857 335.1
[M]+ 966.70335 313.2
[M]- 966.70445 313.2
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.