CID 484285

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

Structural Information

Molecular Formula
C44H79N21O6
SMILES
C1=CC=C2C(=C1)C(=CN2)CCN(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/C44H79N21O6/c45-15-5-1-2-6-16-55-26-36(67)63(22-9-19-58-43(51)52)28-38(69)64(23-10-20-59-44(53)54)29-39(70)65(24-14-31-25-60-33-12-4-3-11-32(31)33)30-37(68)62(21-8-18-57-42(49)50)27-35(66)61-34(40(46)71)13-7-17-56-41(47)48/h3-4,11-12,25,34,55,60H,1-2,5-10,13-24,26-30,45H2,(H2,46,71)(H,61,66)(H4,47,48,56)(H4,49,50,57)(H4,51,52,58)(H4,53,54,59)/t34-/m1/s1
InChIKey
JLIOXAHPKLCAJG-UUWRZZSWSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[2-(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

997.6522 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.65948 289.9
[M+Na]+ 1020.6414 282.0
[M-H]- 996.64492 291.0
[M+NH4]+ 1015.6860 289.8
[M+K]+ 1036.6154 291.4
[M+H-H2O]+ 980.64946 268.1
[M+HCOO]- 1042.6504 288.7
[M+CH3COO]- 1056.6661 290.0
[M+Na-2H]- 1018.6269 336.9
[M]+ 997.65165 322.3
[M]- 997.65275 322.3
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.