PubChemLite - 951695-85-5 (C27H34N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N(C)CCCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C27H34N2O6/c1-27(2,3)35-26(33)29(4)16-10-9-15-23(24(30)31)28-25(32)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,9-10,15-17H2,1-4H3,(H,28,32)(H,30,31)/t23-/m0/s1

InChIKey

JHMSFOFHTAYQLS-QHCPKHFHSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic 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]+	483.24898	219.2
[M+Na]+	505.23092	219.8
[M-H]-	481.23442	222.9
[M+NH4]+	500.27552	229.2
[M+K]+	521.20486	219.0
[M+H-H2O]+	465.23896	211.6
[M+HCOO]-	527.23990	234.8
[M+CH3COO]-	541.25555	244.0
[M+Na-2H]-	503.21637	217.7
[M]+	482.24115	225.3
[M]-	482.24225	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.24898

219.2

[M+Na]+

505.23092

219.8

[M-H]-

481.23442

222.9

[M+NH4]+

500.27552

229.2

[M+K]+

521.20486

219.0

[M+H-H2O]+

465.23896

211.6

[M+HCOO]-

527.23990

234.8

[M+CH3COO]-

541.25555

244.0

[M+Na-2H]-

503.21637

217.7

[M]+

482.24115

225.3

[M]-

482.24225

225.3

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

951695-85-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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