CID 25242323

Voxvoganan

Structural Information

Molecular Formula
C43H69N11O3
SMILES
CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)NC(=C2C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCC3=CC=CC=C3)NC(=O)[C@H](CCCN=C(N)N)N)C(C)(C)C
InChI
InChI=1S/C43H69N11O3/c1-41(2,3)27-23-28-29(35(43(7,8)9)54-34(28)30(24-27)42(4,5)6)25-33(53-36(55)31(44)17-13-20-50-39(45)46)38(57)52-32(18-14-21-51-40(47)48)37(56)49-22-19-26-15-11-10-12-16-26/h10-12,15-16,23-24,31-33,54H,13-14,17-22,25,44H2,1-9H3,(H,49,56)(H,52,57)(H,53,55)(H4,45,46,50)(H4,47,48,51)/t31-,32-,33-/m0/s1
InChIKey
ZVOYWSKEBVVLGW-ZDCRTTOTSA-N
Compound name
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-3-(2,5,7-tritert-butyl-1H-indol-3-yl)propan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

62
Patents

787.5585 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.56578 272.9
[M+Na]+ 810.54772 278.1
[M-H]- 786.55122 275.6
[M+NH4]+ 805.59232 277.5
[M+K]+ 826.52166 276.0
[M+H-H2O]+ 770.55576 251.5
[M+HCOO]- 832.55670 277.7
[M+CH3COO]- 846.57235 324.4
[M+Na-2H]- 808.53317 309.2
[M]+ 787.55795 317.7
[M]- 787.55905 317.7
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

patents stripe