PubChemLite - 5-[2,3-dichloro-4-(5-{1-[2-(2-guanidino-4-methyl-pentanoylamino)-acetyl]-piperidin-4-yl}-1-methyl-1h-pyrazol-3-yl)-phenoxymethyl]-furan-2-carboxylic acid (C30H37Cl2N7O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(O4)C(=O)O)Cl)Cl)N=C(N)N

InChI

InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1

InChIKey

VNZHOIDQBPFEJU-OAQYLSRUSA-N

Compound name

5-[[2,3-dichloro-4-[5-[1-[2-[[(2R)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]acetyl]piperidin-4-yl]-1-methylpyrazol-3-yl]phenoxy]methyl]furan-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	662.22554	253.7
[M+Na]+	684.20748	254.5
[M-H]-	660.21098	263.2
[M+NH4]+	679.25208	251.7
[M+K]+	700.18142	252.6
[M+H-H2O]+	644.21552	244.1
[M+HCOO]-	706.21646	258.9
[M+CH3COO]-	720.23211	278.0
[M+Na-2H]-	682.19293	242.7
[M]+	661.21771	258.8
[M]-	661.21881	258.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.22554

253.7

[M+Na]+

684.20748

254.5

[M-H]-

660.21098

263.2

[M+NH4]+

679.25208

251.7

[M+K]+

700.18142

252.6

[M+H-H2O]+

644.21552

244.1

[M+HCOO]-

706.21646

258.9

[M+CH3COO]-

720.23211

278.0

[M+Na-2H]-

682.19293

242.7

[M]+

661.21771

258.8

[M]-

661.21881

258.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-[2,3-dichloro-4-(5-{1-[2-(2-guanidino-4-methyl-pentanoylamino)-acetyl]-piperidin-4-yl}-1-methyl-1h-pyrazol-3-yl)-phenoxymethyl]-furan-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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