CID 484269

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

Structural Information

Molecular Formula
C39H78N20O7
SMILES
C1CC(OC1)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/C39H78N20O7/c40-12-3-1-2-4-13-50-22-31(61)57(19-8-16-53-38(46)47)25-32(62)58(20-9-17-54-39(48)49)26-34(64)59(23-28-10-6-21-66-28)27-33(63)56(18-7-15-52-37(44)45)24-30(60)55-29(35(41)65)11-5-14-51-36(42)43/h28-29,50H,1-27,40H2,(H2,41,65)(H,55,60)(H4,42,43,51)(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)/t28?,29-/m1/s1
InChIKey
YKOQYJRUNIMOHA-YPJJGMIRSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(oxolan-2-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

938.6362 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.64348 287.5
[M+Na]+ 961.62542 277.3
[M-H]- 937.62892 288.7
[M+NH4]+ 956.67002 286.8
[M+K]+ 977.59936 289.8
[M+H-H2O]+ 921.63346 267.9
[M+HCOO]- 983.63440 285.9
[M+CH3COO]- 997.65005 287.3
[M+Na-2H]- 959.61087 336.4
[M]+ 938.63565 315.8
[M]- 938.63675 315.8
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.