CID 16728269

(2s,3s)-2-[[4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]amino]-3-methyl-pentanoic acid

Structural Information

Molecular Formula
C30H29BrClN5O4S
SMILES
CC[C@H](C)[C@@H](C(=O)O)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/c1-3-16(2)26(28(40)41)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,3,8-9,15H2,1-2H3,(H,33,38)(H,34,39)(H,40,41)/t16-,26-/m0/s1
InChIKey
VNIXRGCKBAMVFI-QMTYFTJSSA-N
Compound name
(2S,3S)-2-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]-3-methylpentanoic acid
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 223.8
[M+Na]+ 692.07046 232.0
[M-H]- 668.07396 234.3
[M+NH4]+ 687.11506 223.1
[M+K]+ 708.04440 217.3
[M+H-H2O]+ 652.07850 222.4
[M+HCOO]- 714.07944 229.5
[M+CH3COO]- 728.09509 263.2
[M+Na-2H]- 690.05591 222.1
[M]+ 669.08069 250.2
[M]- 669.08179 250.2
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.