Ns00117643 (C16H25N3O6S3)

Structural Information

Molecular Formula

SMILES

C=CCSSC/C=C/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C16H25N3O6S3/c1-2-6-27-28-8-3-7-26-10-12(15(23)18-9-14(21)22)19-13(20)5-4-11(17)16(24)25/h2-3,7,11-12H,1,4-6,8-10,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/b7-3+/t11-,12-/m0/s1

InChIKey

RCLYCBNSJJJOKN-UEUCCFLYSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(E)-3-(prop-2-enyldisulfanyl)prop-1-enyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic 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]+	452.097826	198.8
[M+Na]+	474.079768	194.8
[M-H]-	450.083274	190.7
[M+NH4]+	469.124373	203.2
[M+K]+	490.053708	187.1
[M+H-H2O]+	434.087810	189.6
[M+HCOO]-	496.088751	196.4
[M+CH3COO]-	510.104401	229.5
[M+Na-2H]-	472.065216	192.5
[M]+	451.09000142	197.8
[M]-	451.09109858	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.097826

198.8

[M+Na]+

474.079768

194.8

[M-H]-

450.083274

190.7

[M+NH4]+

469.124373

203.2

[M+K]+

490.053708

187.1

[M+H-H2O]+

434.087810

189.6

[M+HCOO]-

496.088751

196.4

[M+CH3COO]-

510.104401

229.5

[M+Na-2H]-

472.065216

192.5

[M]+

451.09000142

197.8

[M]-

451.09109858

197.8

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

Ns00117643

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe