CID 484239

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

Structural Information

Molecular Formula
C42H79N21O6
SMILES
C1=CC=C(C=C1)C(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)N
InChI
InChI=1S/C42H79N21O6/c43-15-6-1-2-7-16-54-24-34(65)61(22-10-19-57-41(50)51)27-35(66)62(23-11-20-58-42(52)53)28-37(68)63(25-31(44)30-12-4-3-5-13-30)29-36(67)60(21-9-18-56-40(48)49)26-33(64)59-32(38(45)69)14-8-17-55-39(46)47/h3-5,12-13,31-32,54H,1-2,6-11,14-29,43-44H2,(H2,45,69)(H,59,64)(H4,46,47,55)(H4,48,49,56)(H4,50,51,57)(H4,52,53,58)/t31?,32-/m1/s1
InChIKey
VNKHWBGWTFLPGN-IADGFXSZSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(2-amino-2-phenylethyl)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

973.6522 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.65948 280.6
[M+Na]+ 996.64142 271.4
[M-H]- 972.64492 282.2
[M+NH4]+ 991.68602 280.1
[M+K]+ 1012.6154 279.6
[M+H-H2O]+ 956.64946 259.4
[M+HCOO]- 1018.6504 279.3
[M+CH3COO]- 1032.6661 280.7
[M+Na-2H]- 994.62687 332.3
[M]+ 973.65165 310.3
[M]- 973.65275 310.3
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.