CID 484264

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[3-(1,3-dimethyl-2,6-dioxo-purin-7-yl)propyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C44H82N24O8
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN(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/C44H82N24O8/c1-62-38-36(39(75)63(2)44(62)76)68(29-60-38)23-11-22-67(27-33(71)64(19-8-16-57-41(49)50)25-31(69)61-30(37(46)74)12-7-15-56-40(47)48)35(73)28-66(21-10-18-59-43(53)54)34(72)26-65(20-9-17-58-42(51)52)32(70)24-55-14-6-4-3-5-13-45/h29-30,55H,3-28,45H2,1-2H3,(H2,46,74)(H,61,69)(H4,47,48,56)(H4,49,50,57)(H4,51,52,58)(H4,53,54,59)/t30-/m1/s1
InChIKey
CFDZWCKLDZOINJ-SSEXGKCCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]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

1074.6748 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.6821 302.6
[M+Na]+ 1097.6640 292.8
[M-H]- 1073.6675 300.1
[M+NH4]+ 1092.7086 300.1
[M+K]+ 1113.6380 298.3
[M+H-H2O]+ 1057.6721 280.0
[M+HCOO]- 1119.6730 298.7
[M+CH3COO]- 1133.6887 299.7
[M+Na-2H]- 1095.6495 343.7
[M]+ 1074.6743 326.0
[M]- 1074.6753 326.0
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.