CID 16222125

L-valine, n-[4-[[[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoyl]-, methyl ester

Structural Information

Molecular Formula
C30H29BrClN5O4S
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)C5CC5)Br)Cl
InChI
InChI=1S/C30H29BrClN5O4S/c1-16(2)26(28(40)41-3)34-27(39)18-10-12-23(22(32)14-18)33-25(38)15-42-30-36-35-29(31)37(30)24-13-11-19(17-8-9-17)20-6-4-5-7-21(20)24/h4-7,10-14,16-17,26H,8-9,15H2,1-3H3,(H,33,38)(H,34,39)/t26-/m0/s1
InChIKey
UHKOYEDZHYEKFX-SANMLTNESA-N
Compound name
methyl (2S)-2-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.08124 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.08852 226.8
[M+Na]+ 692.07046 235.6
[M-H]- 668.07396 238.4
[M+NH4]+ 687.11506 226.8
[M+K]+ 708.04440 221.4
[M+H-H2O]+ 652.07850 225.0
[M+HCOO]- 714.07944 233.8
[M+CH3COO]- 728.09509 264.4
[M+Na-2H]- 690.05591 225.0
[M]+ 669.08069 254.6
[M]- 669.08179 254.6
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.