Ns00117344 (C30H29N3O8S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5OSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C=C2

InChI

InChI=1S/C30H29N3O8S/c31-21(30(39)40)9-11-24(35)33-22(29(38)32-13-25(36)37)14-42-41-28-20-12-17-5-4-15-2-1-3-16-6-7-19(27(17)26(15)16)18(20)8-10-23(28)34/h1-8,10,12,21-23,28,34H,9,11,13-14,31H2,(H,32,38)(H,33,35)(H,36,37)(H,39,40)/t21-,22-,23?,28?/m0/s1

InChIKey

FDOKFDNZZDFSTR-QMIJOYDGSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(8-hydroxy-7,8-dihydrobenzo[a]pyren-7-yl)oxysulfanyl]-1-oxopropan-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]+	592.174816	225.1
[M+Na]+	614.156758	222.4
[M-H]-	590.160264	222.8
[M+NH4]+	609.201363	227.6
[M+K]+	630.130698	222.0
[M+H-H2O]+	574.164800	216.8
[M+HCOO]-	636.165741	227.8
[M+CH3COO]-	650.181391	265.0
[M+Na-2H]-	612.142206	228.0
[M]+	591.16699142	230.2
[M]-	591.16808858	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.174816

225.1

[M+Na]+

614.156758

222.4

[M-H]-

590.160264

222.8

[M+NH4]+

609.201363

227.6

[M+K]+

630.130698

222.0

[M+H-H2O]+

574.164800

216.8

[M+HCOO]-

636.165741

227.8

[M+CH3COO]-

650.181391

265.0

[M+Na-2H]-

612.142206

228.0

[M]+

591.16699142

230.2

[M]-

591.16808858

230.2

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

Ns00117344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe