CID 3083038

Pgitn

Structural Information

Molecular Formula
C40H42N5O6P
SMILES
CC[C@H](C)[C@@H](C(=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NCC3=CC=CC=C3)NP(=O)(CN4C(=O)C5=CC=CC=C5C4=O)OCC6=CC=CC=C6
InChI
InChI=1S/C40H42N5O6P/c1-3-27(2)36(44-52(50,51-25-29-16-8-5-9-17-29)26-45-39(48)32-19-10-11-20-33(32)40(45)49)38(47)43-37(46)35(41-23-28-14-6-4-7-15-28)22-30-24-42-34-21-13-12-18-31(30)34/h4-21,24,27,35-36,41-42H,3,22-23,25-26H2,1-2H3,(H,44,50)(H,43,46,47)/t27-,35-,36-,52?/m0/s1
InChIKey
ZGCBYAKELITSTA-NHQNABIISA-N
Compound name
(2S,3S)-N-[(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoyl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-phenylmethoxyphosphoryl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

719.2873 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.29458 257.8
[M+Na]+ 742.27652 252.6
[M-H]- 718.28002 266.0
[M+NH4]+ 737.32112 254.3
[M+K]+ 758.25046 250.7
[M+H-H2O]+ 702.28456 244.1
[M+HCOO]- 764.28550 274.4
[M+CH3COO]- 778.30115 286.2
[M+Na-2H]- 740.26197 252.3
[M]+ 719.28675 258.5
[M]- 719.28785 258.5
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

No patent data available for this compound.