CID 49767979

3-[[4-[[5-[2-[[5-[[2-(2-carboxyethylamino)thiazol-4-yl]methyl]-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]thiazol-2-yl]amino]propanoic acid

Structural Information

Molecular Formula
C34H32N14O10S4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCCSC3=NN=C(N3NC(=O)C4=CC(=CC=C4)[N+](=O)[O-])CC5=CSC(=N5)NCCC(=O)O)CC6=CSC(=N6)NCCC(=O)O
InChI
InChI=1S/C34H32N14O10S4/c49-27(50)7-9-35-31-37-21(17-61-31)15-25-39-41-33(45(25)43-29(53)19-3-1-5-23(13-19)47(55)56)59-11-12-60-34-42-40-26(16-22-18-62-32(38-22)36-10-8-28(51)52)46(34)44-30(54)20-4-2-6-24(14-20)48(57)58/h1-6,13-14,17-18H,7-12,15-16H2,(H,35,37)(H,36,38)(H,43,53)(H,44,54)(H,49,50)(H,51,52)
InChIKey
BBUMJBCRXQSZIF-UHFFFAOYSA-N
Compound name
3-[[4-[[5-[2-[[5-[[2-(2-carboxyethylamino)-1,3-thiazol-4-yl]methyl]-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

924.13086 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.13814 254.4
[M+Na]+ 947.12008 268.1
[M-H]- 923.12358 256.6
[M+NH4]+ 942.16468 262.6
[M+K]+ 963.09402 262.8
[M+H-H2O]+ 907.12812 242.2
[M+HCOO]- 969.12906 263.0
[M+CH3COO]- 983.14471 265.3
[M+Na-2H]- 945.10553 271.8
[M]+ 924.13031 320.4
[M]- 924.13141 320.4
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.