CID 86576290

[(1s)-4-guanidino-1-[[3-phenyl-2-(trimethyl[?]yl)propyl]carbamoyl]butyl]ammonium chloride

Structural Information

Molecular Formula
C25H40BN5O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CC4=CC=CC=C4)CNC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C25H40BN5O3/c1-24(2)17-13-20(24)25(3)21(14-17)33-26(34-25)18(12-16-8-5-4-6-9-16)15-31-22(32)19(27)10-7-11-30-23(28)29/h4-6,8-9,17-21H,7,10-15,27H2,1-3H3,(H,31,32)(H4,28,29,30)/t17-,18?,19+,20-,21+,25-/m1/s1
InChIKey
QMPDGPXSBDCECW-OJGXRMDVSA-N
Compound name
(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.32242 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.32970 232.9
[M+Na]+ 492.31164 228.5
[M-H]- 468.31514 235.1
[M+NH4]+ 487.35624 239.0
[M+K]+ 508.28558 232.5
[M+H-H2O]+ 452.31968 219.1
[M+HCOO]- 514.32062 240.1
[M+CH3COO]- 528.33627 256.9
[M+Na-2H]- 490.29709 231.2
[M]+ 469.32187 240.6
[M]- 469.32297 240.6
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.