CID 484260

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C41H81N21O7
SMILES
C1CC(=O)N(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/C41H81N21O7/c42-13-3-1-2-4-14-52-25-33(65)60(21-8-17-55-40(48)49)27-35(67)61(22-9-18-56-41(50)51)29-36(68)62(24-10-23-58-19-6-12-32(58)64)28-34(66)59(20-7-16-54-39(46)47)26-31(63)57-30(37(43)69)11-5-15-53-38(44)45/h30,52H,1-29,42H2,(H2,43,69)(H,57,63)(H4,44,45,53)(H4,46,47,54)(H4,48,49,55)(H4,50,51,56)/t30-/m1/s1
InChIKey
YEFBVNJHFGUVPG-SSEXGKCCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]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

979.6628 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.67008 283.9
[M+Na]+ 1002.6520 273.8
[M-H]- 978.65552 284.0
[M+NH4]+ 997.69662 282.6
[M+K]+ 1018.6260 283.9
[M+H-H2O]+ 962.66006 262.5
[M+HCOO]- 1024.6610 281.7
[M+CH3COO]- 1038.6767 283.2
[M+Na-2H]- 1000.6375 331.2
[M]+ 979.66225 309.6
[M]- 979.66335 309.6
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.