CID 484243

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

Structural Information

Molecular Formula
C43H80N20O6
SMILES
C1=CC=C(C=C1)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/C43H80N20O6/c44-17-6-1-2-7-18-54-27-35(65)61(25-11-21-57-42(50)51)29-37(67)63(26-12-22-58-43(52)53)31-38(68)62(23-9-15-32-13-4-3-5-14-32)30-36(66)60(24-10-20-56-41(48)49)28-34(64)59-33(39(45)69)16-8-19-55-40(46)47/h3-5,13-14,33,54H,1-2,6-12,15-31,44H2,(H2,45,69)(H,59,64)(H4,46,47,55)(H4,48,49,56)(H4,50,51,57)(H4,52,53,58)/t33-/m1/s1
InChIKey
VEWQIAFJDIVJID-MGBGTMOVSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(3-phenylpropyl)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

972.657 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.66428 285.6
[M+Na]+ 995.64622 277.3
[M-H]- 971.64972 287.1
[M+NH4]+ 990.69082 285.5
[M+K]+ 1011.6202 284.5
[M+H-H2O]+ 955.65426 264.4
[M+HCOO]- 1017.6552 284.6
[M+CH3COO]- 1031.6709 286.1
[M+Na-2H]- 993.63167 336.9
[M]+ 972.65645 317.6
[M]- 972.65755 317.6
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.