CID 484244

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

Structural Information

Molecular Formula
C39H74N20O6S
SMILES
C1=CSC=C1CN(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/C39H74N20O6S/c40-11-3-1-2-4-12-50-21-31(61)57(18-7-15-53-38(46)47)24-32(62)58(19-8-16-54-39(48)49)25-34(64)59(22-28-10-20-66-27-28)26-33(63)56(17-6-14-52-37(44)45)23-30(60)55-29(35(41)65)9-5-13-51-36(42)43/h10,20,27,29,50H,1-9,11-19,21-26,40H2,(H2,41,65)(H,55,60)(H4,42,43,51)(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)/t29-/m1/s1
InChIKey
XFZAGZLDDCQXCG-GDLZYMKVSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(thiophen-3-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

950.5821 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.58938 298.0
[M+Na]+ 973.57132 291.6
[M-H]- 949.57482 300.7
[M+NH4]+ 968.61592 299.1
[M+K]+ 989.54526 300.7
[M+H-H2O]+ 933.57936 277.9
[M+HCOO]- 995.58030 297.8
[M+CH3COO]- 1009.5960 298.9
[M+Na-2H]- 971.55677 345.6
[M]+ 950.58155 335.8
[M]- 950.58265 335.8
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.