CID 484283

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

Structural Information

Molecular Formula
C42H75F3N20O6
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)C(F)(F)F
InChI
InChI=1S/C42H75F3N20O6/c43-42(44,45)30-12-4-3-11-29(30)24-65(28-35(69)62(20-8-17-58-39(50)51)25-32(66)61-31(37(47)71)13-7-16-57-38(48)49)36(70)27-64(22-10-19-60-41(54)55)34(68)26-63(21-9-18-59-40(52)53)33(67)23-56-15-6-2-1-5-14-46/h3-4,11-12,31,56H,1-2,5-10,13-28,46H2,(H2,47,71)(H,61,66)(H4,48,49,57)(H4,50,51,58)(H4,52,53,59)(H4,54,55,60)/t31-/m1/s1
InChIKey
GOAUCYLHBITDOE-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-(trifluoromethyl)phenyl]methyl]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

1012.61304 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.6203 288.9
[M+Na]+ 1035.6023 281.2
[M-H]- 1011.6058 291.1
[M+NH4]+ 1030.6469 289.0
[M+K]+ 1051.5762 287.2
[M+H-H2O]+ 995.61030 267.6
[M+HCOO]- 1057.6112 288.1
[M+CH3COO]- 1071.6269 289.5
[M+Na-2H]- 1033.5877 340.5
[M]+ 1012.6125 319.9
[M]- 1012.6136 319.9
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.