CID 484266

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C41H83N21O6
SMILES
CCN1CCC[C@H]1CN(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/C41H83N21O6/c1-2-58-20-8-12-30(58)25-62(29-35(66)59(21-9-17-54-39(46)47)26-32(63)57-31(37(43)68)13-7-16-53-38(44)45)36(67)28-61(23-11-19-56-41(50)51)34(65)27-60(22-10-18-55-40(48)49)33(64)24-52-15-6-4-3-5-14-42/h30-31,52H,2-29,42H2,1H3,(H2,43,68)(H,57,63)(H4,44,45,53)(H4,46,47,54)(H4,48,49,55)(H4,50,51,56)/t30-,31+/m0/s1
InChIKey
YVVHUSTXCBAIDL-IOWSJCHKSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]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

965.68353 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.69081 285.3
[M+Na]+ 988.67275 275.9
[M-H]- 964.67625 285.4
[M+NH4]+ 983.71735 284.4
[M+K]+ 1004.6467 285.8
[M+H-H2O]+ 948.68079 264.1
[M+HCOO]- 1010.6817 283.4
[M+CH3COO]- 1024.6974 284.9
[M+Na-2H]- 986.65820 332.8
[M]+ 965.68298 313.2
[M]- 965.68408 313.2
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.