CID 484282

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

Structural Information

Molecular Formula
C40H81N21O7
SMILES
C1COCCN1CCN(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/C40H81N21O7/c41-10-3-1-2-4-11-51-25-32(63)59(17-7-14-54-39(47)48)27-34(65)60(18-8-15-55-40(49)50)28-35(66)61(20-19-57-21-23-68-24-22-57)29-33(64)58(16-6-13-53-38(45)46)26-31(62)56-30(36(42)67)9-5-12-52-37(43)44/h30,51H,1-29,41H2,(H2,42,67)(H,56,62)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)(H4,49,50,55)/t30-/m1/s1
InChIKey
WSXAXXYGFGENTJ-SSEXGKCCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(2-morpholin-4-ylethyl)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

967.6628 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.67008 280.3
[M+Na]+ 990.65202 268.9
[M-H]- 966.65552 279.4
[M+NH4]+ 985.69662 278.5
[M+K]+ 1006.6260 278.4
[M+H-H2O]+ 950.66006 260.2
[M+HCOO]- 1012.6610 277.8
[M+CH3COO]- 1026.6767 279.4
[M+Na-2H]- 988.63747 330.5
[M]+ 967.66225 305.3
[M]- 967.66335 305.3
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.