CID 86577699

(2s)-2-[[(2s)-2-aminopropanoyl]amino]-3-phenyl-n-[(1r)-2-phenyl-1-(trimethyl[?]yl)ethyl]propanamide

Structural Information

Molecular Formula
C30H40BN3O4
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](C)N
InChI
InChI=1S/C30H40BN3O4/c1-19(32)27(35)33-23(15-20-11-7-5-8-12-20)28(36)34-26(16-21-13-9-6-10-14-21)31-37-25-18-22-17-24(29(22,2)3)30(25,4)38-31/h5-14,19,22-26H,15-18,32H2,1-4H3,(H,33,35)(H,34,36)/t19-,22-,23-,24-,25+,26-,30-/m0/s1
InChIKey
UMOXSNYZSAJCGJ-ZSKUQEAZSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.31116 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.31844 240.2
[M+Na]+ 540.30038 235.8
[M-H]- 516.30388 245.0
[M+NH4]+ 535.34498 244.2
[M+K]+ 556.27432 239.4
[M+H-H2O]+ 500.30842 225.8
[M+HCOO]- 562.30936 244.4
[M+CH3COO]- 576.32501 258.5
[M+Na-2H]- 538.28583 237.6
[M]+ 517.31061 249.2
[M]- 517.31171 249.2
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.