PubChemLite - (2s)-2-[[2-[[2-[[(1s)-1-carboxy-2,2-dimethyl-propyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3,3-dimethyl-butanoic acid (C26H32N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@H](C(=O)O)C(C)(C)C

InChI

InChI=1S/C26H32N2O6S2/c1-25(2,3)19(23(31)32)27-21(29)15-11-7-9-13-17(15)35-36-18-14-10-8-12-16(18)22(30)28-20(24(33)34)26(4,5)6/h7-14,19-20H,1-6H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t19-,20-/m1/s1

InChIKey

RUWZJWDXHYHMOU-WOJBJXKFSA-N

Compound name

(2S)-2-[[2-[[2-[[(1S)-1-carboxy-2,2-dimethylpropyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3,3-dimethylbutanoic 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]+	533.17745	221.5
[M+Na]+	555.15939	219.4
[M-H]-	531.16289	222.3
[M+NH4]+	550.20399	224.2
[M+K]+	571.13333	215.8
[M+H-H2O]+	515.16743	213.3
[M+HCOO]-	577.16837	222.7
[M+CH3COO]-	591.18402	245.4
[M+Na-2H]-	553.14484	218.4
[M]+	532.16962	223.9
[M]-	532.17072	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.17745

221.5

[M+Na]+

555.15939

219.4

[M-H]-

531.16289

222.3

[M+NH4]+

550.20399

224.2

[M+K]+

571.13333

215.8

[M+H-H2O]+

515.16743

213.3

[M+HCOO]-

577.16837

222.7

[M+CH3COO]-

591.18402

245.4

[M+Na-2H]-

553.14484

218.4

[M]+

532.16962

223.9

[M]-

532.17072

223.9

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

(2s)-2-[[2-[[2-[[(1s)-1-carboxy-2,2-dimethyl-propyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3,3-dimethyl-butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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