PubChemLite - Fmoc-pen(trt)-oh (C39H35NO4S)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)SC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C39H35NO4S/c1-38(2,45-39(27-16-6-3-7-17-27,28-18-8-4-9-19-28)29-20-10-5-11-21-29)35(36(41)42)40-37(43)44-26-34-32-24-14-12-22-30(32)31-23-13-15-25-33(31)34/h3-25,34-35H,26H2,1-2H3,(H,40,43)(H,41,42)/t35-/m1/s1

InChIKey

XSGMGAINOILNJR-PGUFJCEWSA-N

Compound name

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-3-tritylsulfanylbutanoic 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]+	614.23598	246.6
[M+Na]+	636.21792	246.5
[M-H]-	612.22142	257.0
[M+NH4]+	631.26252	249.6
[M+K]+	652.19186	241.1
[M+H-H2O]+	596.22596	236.5
[M+HCOO]-	658.22690	254.4
[M+CH3COO]-	672.24255	250.0
[M+Na-2H]-	634.20337	247.7
[M]+	613.22815	248.5
[M]-	613.22925	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.23598

246.6

[M+Na]+

636.21792

246.5

[M-H]-

612.22142

257.0

[M+NH4]+

631.26252

249.6

[M+K]+

652.19186

241.1

[M+H-H2O]+

596.22596

236.5

[M+HCOO]-

658.22690

254.4

[M+CH3COO]-

672.24255

250.0

[M+Na-2H]-

634.20337

247.7

[M]+

613.22815

248.5

[M]-

613.22925

248.5

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

Fmoc-pen(trt)-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe