PubChemLite - Bb-2116 (C24H38N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]([C@H](CSC1=CC=C(C=C1)O)C(=O)NO)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)NC

InChI

InChI=1S/C24H38N4O6S/c1-15(2)13-19(20(23(32)28-34)14-35-18-10-8-17(30)9-11-18)22(31)27-21(24(33)25-4)7-5-6-12-26-16(3)29/h8-11,15,19-21,30,34H,5-7,12-14H2,1-4H3,(H,25,33)(H,26,29)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1

InChIKey

JXPAEGFEJLMUOM-HKBOAZHASA-N

Compound name

(2R,3S)-N-[(2S)-6-acetamido-1-(methylamino)-1-oxohexan-2-yl]-N'-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]-2-(2-methylpropyl)butanediamide

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]+	511.25850	224.7
[M+Na]+	533.24044	219.7
[M-H]-	509.24394	222.5
[M+NH4]+	528.28504	231.8
[M+K]+	549.21438	218.6
[M+H-H2O]+	493.24848	215.1
[M+HCOO]-	555.24942	218.2
[M+CH3COO]-	569.26507	250.8
[M+Na-2H]-	531.22589	215.9
[M]+	510.25067	225.8
[M]-	510.25177	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.25850

224.7

[M+Na]+

533.24044

219.7

[M-H]-

509.24394

222.5

[M+NH4]+

528.28504

231.8

[M+K]+

549.21438

218.6

[M+H-H2O]+

493.24848

215.1

[M+HCOO]-

555.24942

218.2

[M+CH3COO]-

569.26507

250.8

[M+Na-2H]-

531.22589

215.9

[M]+

510.25067

225.8

[M]-

510.25177

225.8

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

Bb-2116

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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