CID 86579337

(2s)-2-[[(2s)-2-amino-3-(1h-indol-3-yl)propanoyl]amino]-n-[(1r)-2-methyl-1-(trimethyl[?]yl)propyl]-3-phenyl-propanamide

Structural Information

Molecular Formula
C34H45BN4O4
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N
InChI
InChI=1S/C34H45BN4O4/c1-20(2)30(35-42-29-18-23-17-28(33(23,3)4)34(29,5)43-35)39-32(41)27(15-21-11-7-6-8-12-21)38-31(40)25(36)16-22-19-37-26-14-10-9-13-24(22)26/h6-14,19-20,23,25,27-30,37H,15-18,36H2,1-5H3,(H,38,40)(H,39,41)/t23-,25+,27+,28-,29+,30+,34-/m1/s1
InChIKey
KJRUWECWQWOYRR-RTZRKFDBSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1R)-2-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.3534 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.36068 254.0
[M+Na]+ 607.34262 248.9
[M-H]- 583.34612 257.8
[M+NH4]+ 602.38722 256.0
[M+K]+ 623.31656 251.9
[M+H-H2O]+ 567.35066 240.4
[M+HCOO]- 629.35160 254.8
[M+CH3COO]- 643.36725 254.3
[M+Na-2H]- 605.32807 248.4
[M]+ 584.35285 263.7
[M]- 584.35395 263.7
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

No patent data available for this compound.