CID 484288

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[2-(5-hydroxy-1h-indol-3-yl)ethyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C44H79N21O7
SMILES
C1=CC2=C(C=C1O)C(=CN2)CCN(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/C44H79N21O7/c45-13-3-1-2-4-14-55-25-36(68)63(20-7-17-58-43(51)52)27-38(70)64(21-8-18-59-44(53)54)28-39(71)65(22-12-30-24-60-33-11-10-31(66)23-32(30)33)29-37(69)62(19-6-16-57-42(49)50)26-35(67)61-34(40(46)72)9-5-15-56-41(47)48/h10-11,23-24,34,55,60,66H,1-9,12-22,25-29,45H2,(H2,46,72)(H,61,67)(H4,47,48,56)(H4,49,50,57)(H4,51,52,58)(H4,53,54,59)/t34-/m1/s1
InChIKey
ZWTOXWFZOBRADC-UUWRZZSWSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]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

1013.64716 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.6544 291.2
[M+Na]+ 1036.6364 282.7
[M-H]- 1012.6399 292.2
[M+NH4]+ 1031.6810 290.7
[M+K]+ 1052.6103 292.4
[M+H-H2O]+ 996.64442 269.3
[M+HCOO]- 1058.6454 289.5
[M+CH3COO]- 1072.6610 290.7
[M+Na-2H]- 1034.6218 338.1
[M]+ 1013.6466 320.2
[M]- 1013.6477 320.2
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.