CID 6482425

4-chloro-3-[[2-[[(3s)-3-[[(2s)-3-cyclohexyl-2-[[(3s)-3-methyl-2-[[(2s)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxo-pentanoyl]amino]acetyl]sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C40H55ClN8O11S
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C40H55ClN8O11S/c1-6-23(5)33(48-36(53)28(17-22(3)4)46-37(54)30-20-42-15-16-43-30)38(55)47-29(18-24-11-9-8-10-12-24)35(52)45-27(7-2)34(51)39(56)44-21-32(50)49-61(59,60)31-19-25(40(57)58)13-14-26(31)41/h13-16,19-20,22-24,27-29,33H,6-12,17-18,21H2,1-5H3,(H,44,56)(H,45,52)(H,46,54)(H,47,55)(H,48,53)(H,49,50)(H,57,58)/t23-,27-,28-,29-,33?/m0/s1
InChIKey
UBMBUNYJDCTBCJ-BVVLSOSTSA-N
Compound name
4-chloro-3-[[2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetyl]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

890.33997 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.34725 263.5
[M+Na]+ 913.32919 263.9
[M-H]- 889.33269 267.5
[M+NH4]+ 908.37379 266.3
[M+K]+ 929.30313 253.6
[M+H-H2O]+ 873.33723 240.6
[M+HCOO]- 935.33817 267.0
[M+CH3COO]- 949.35382 319.9
[M+Na-2H]- 911.31464 298.0
[M]+ 890.33942 305.5
[M]- 890.34052 305.5
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.