CID 484240

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[(4-hydroxyphenyl)methyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C41H76N20O7
SMILES
C1=CC(=CC=C1CN(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)O
InChI
InChI=1S/C41H76N20O7/c42-14-3-1-2-4-15-52-23-33(64)59(21-7-18-55-40(48)49)26-34(65)60(22-8-19-56-41(50)51)27-36(67)61(24-29-10-12-30(62)13-11-29)28-35(66)58(20-6-17-54-39(46)47)25-32(63)57-31(37(43)68)9-5-16-53-38(44)45/h10-13,31,52,62H,1-9,14-28,42H2,(H2,43,68)(H,57,63)(H4,44,45,53)(H4,46,47,54)(H4,48,49,55)(H4,50,51,56)/t31-/m1/s1
InChIKey
VAEBXHVDPLSQKA-WJOKGBTCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[(4-hydroxyphenyl)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

960.6206 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.62788 281.7
[M+Na]+ 983.60982 272.9
[M-H]- 959.61332 283.3
[M+NH4]+ 978.65442 281.3
[M+K]+ 999.58376 280.7
[M+H-H2O]+ 943.61786 260.6
[M+HCOO]- 1005.6188 280.5
[M+CH3COO]- 1019.6345 282.1
[M+Na-2H]- 981.59527 333.0
[M]+ 960.62005 310.8
[M]- 960.62115 310.8
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.