CID 484286

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-(9,10-dihydroanthracen-9-ylmethyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C49H82N20O6
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C31)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
InChI
InChI=1S/C49H82N20O6/c50-18-7-1-2-8-19-60-28-41(71)67(25-11-22-63-48(56)57)31-42(72)68(26-12-23-64-49(58)59)32-44(74)69(29-38-36-15-5-3-13-34(36)27-35-14-4-6-16-37(35)38)33-43(73)66(24-10-21-62-47(54)55)30-40(70)65-39(45(51)75)17-9-20-61-46(52)53/h3-6,13-16,38-39,60H,1-2,7-12,17-33,50H2,(H2,51,75)(H,65,70)(H4,52,53,61)(H4,54,55,62)(H4,56,57,63)(H4,58,59,64)/t39-/m1/s1
InChIKey
AVZNFPNCLCVRDS-LDLOPFEMSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(9,10-dihydroanthracen-9-ylmethyl)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

1046.6726 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.6799 284.6
[M+Na]+ 1069.6618 276.9
[M-H]- 1045.6653 286.4
[M+NH4]+ 1064.7064 284.9
[M+K]+ 1085.6358 284.8
[M+H-H2O]+ 1029.6699 263.3
[M+HCOO]- 1091.6708 284.1
[M+CH3COO]- 1105.6865 285.6
[M+Na-2H]- 1067.6473 337.4
[M]+ 1046.6721 318.4
[M]- 1046.6731 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.