PubChemLite - 133174-15-9 (C21H23N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCCNC(=O)N)C(=O)O

InChI

InChI=1S/C21H23N3O5/c22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/t18-/m0/s1

InChIKey

NBMSMZSRTIOFOK-SFHVURJKSA-N

Compound name

(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic 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]+	398.17104	190.8
[M+Na]+	420.15298	193.0
[M-H]-	396.15648	193.5
[M+NH4]+	415.19758	203.1
[M+K]+	436.12692	190.5
[M+H-H2O]+	380.16102	183.1
[M+HCOO]-	442.16196	210.0
[M+CH3COO]-	456.17761	227.3
[M+Na-2H]-	418.13843	191.4
[M]+	397.16321	191.4
[M]-	397.16431	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.17104

190.8

[M+Na]+

420.15298

193.0

[M-H]-

396.15648

193.5

[M+NH4]+

415.19758

203.1

[M+K]+

436.12692

190.5

[M+H-H2O]+

380.16102

183.1

[M+HCOO]-

442.16196

210.0

[M+CH3COO]-

456.17761

227.3

[M+Na-2H]-

418.13843

191.4

[M]+

397.16321

191.4

[M]-

397.16431

191.4

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

133174-15-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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