CID 484238

(2r)-2-[[2-[[2-[2-(acridin-9-ylamino)ethyl-[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C49H82N22O6
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCN(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/C49H82N22O6/c50-18-7-1-2-8-19-60-29-40(73)69(26-11-22-64-48(56)57)31-42(75)70(27-12-23-65-49(58)59)32-43(76)71(28-24-61-44-34-13-3-5-15-36(34)66-37-16-6-4-14-35(37)44)33-41(74)68(25-10-21-63-47(54)55)30-39(72)67-38(45(51)77)17-9-20-62-46(52)53/h3-6,13-16,38,60H,1-2,7-12,17-33,50H2,(H2,51,77)(H,61,66)(H,67,72)(H4,52,53,62)(H4,54,55,63)(H4,56,57,64)(H4,58,59,65)/t38-/m1/s1
InChIKey
XGDGRVKQRPWKKL-KXQOOQHDSA-N
Compound name
(2R)-2-[[2-[[2-[2-(acridin-9-ylamino)ethyl-[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]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

1074.6787 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.6860 283.8
[M+Na]+ 1097.6679 276.0
[M-H]- 1073.6714 284.5
[M+NH4]+ 1092.7125 283.5
[M+K]+ 1113.6419 283.0
[M+H-H2O]+ 1057.6760 262.3
[M+HCOO]- 1119.6769 282.6
[M+CH3COO]- 1133.6926 284.0
[M+Na-2H]- 1095.6534 334.7
[M]+ 1074.6782 315.4
[M]- 1074.6792 315.4
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.