CID 484281

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

Structural Information

Molecular Formula
C45H81N21O7
SMILES
COC1=CC2=C(C=C1)NC=C2CCN(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/C45H81N21O7/c1-73-32-11-12-34-33(24-32)31(25-61-34)13-23-66(30-38(69)63(20-7-17-58-43(50)51)27-36(67)62-35(41(47)72)10-6-16-57-42(48)49)40(71)29-65(22-9-19-60-45(54)55)39(70)28-64(21-8-18-59-44(52)53)37(68)26-56-15-5-3-2-4-14-46/h11-12,24-25,35,56,61H,2-10,13-23,26-30,46H2,1H3,(H2,47,72)(H,62,67)(H4,48,49,57)(H4,50,51,58)(H4,52,53,59)(H4,54,55,60)/t35-/m1/s1
InChIKey
DIIUBXFUTKXXHP-PGUFJCEWSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[2-(5-methoxy-1H-indol-3-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

1027.6628 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.6701 295.5
[M+Na]+ 1050.6520 287.2
[M-H]- 1026.6555 296.6
[M+NH4]+ 1045.6966 295.1
[M+K]+ 1066.6260 296.3
[M+H-H2O]+ 1010.6601 273.7
[M+HCOO]- 1072.6610 293.9
[M+CH3COO]- 1086.6767 295.0
[M+Na-2H]- 1048.6375 342.5
[M]+ 1027.6623 325.6
[M]- 1027.6633 325.6
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.