CID 484249

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

Structural Information

Molecular Formula
C43H80N20O7
SMILES
COC1=CC=CC=C1CCN(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/C43H80N20O7/c1-70-33-14-5-4-12-31(33)15-25-63(30-36(66)60(22-9-19-56-41(48)49)27-34(64)59-32(39(45)69)13-8-18-55-40(46)47)38(68)29-62(24-11-21-58-43(52)53)37(67)28-61(23-10-20-57-42(50)51)35(65)26-54-17-7-3-2-6-16-44/h4-5,12,14,32,54H,2-3,6-11,13,15-30,44H2,1H3,(H2,45,69)(H,59,64)(H4,46,47,55)(H4,48,49,56)(H4,50,51,57)(H4,52,53,58)/t32-/m1/s1
InChIKey
BIYYNXSUEKCVKA-JGCGQSQUSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[2-(2-methoxyphenyl)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

988.65186 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.65914 288.6
[M+Na]+ 1011.6411 279.9
[M-H]- 987.64458 290.2
[M+NH4]+ 1006.6857 288.2
[M+K]+ 1027.6150 286.9
[M+H-H2O]+ 971.64912 267.3
[M+HCOO]- 1033.6501 287.3
[M+CH3COO]- 1047.6657 288.7
[M+Na-2H]- 1009.6265 339.8
[M]+ 988.65131 318.4
[M]- 988.65241 318.4
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.