PubChemLite - 152928-74-0 (C27H38N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCO)CCCCO)CC3=CC=CC=C3)O)O

InChI

InChI=1S/C27H38N2O5/c30-17-9-7-15-28-23(19-21-11-3-1-4-12-21)25(32)26(33)24(20-22-13-5-2-6-14-22)29(27(28)34)16-8-10-18-31/h1-6,11-14,23-26,30-33H,7-10,15-20H2/t23-,24-,25+,26+/m1/s1

InChIKey

QNAMUDMCVZGMML-XPGKHFPBSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(4-hydroxybutyl)-1,3-diazepan-2-one

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]+	471.28536	217.9
[M+Na]+	493.26730	218.8
[M-H]-	469.27080	219.6
[M+NH4]+	488.31190	220.1
[M+K]+	509.24124	217.9
[M+H-H2O]+	453.27534	207.0
[M+HCOO]-	515.27628	227.0
[M+CH3COO]-	529.29193	229.6
[M+Na-2H]-	491.25275	212.8
[M]+	470.27753	213.9
[M]-	470.27863	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.28536

217.9

[M+Na]+

493.26730

218.8

[M-H]-

469.27080

219.6

[M+NH4]+

488.31190

220.1

[M+K]+

509.24124

217.9

[M+H-H2O]+

453.27534

207.0

[M+HCOO]-

515.27628

227.0

[M+CH3COO]-

529.29193

229.6

[M+Na-2H]-

491.25275

212.8

[M]+

470.27753

213.9

[M]-

470.27863

213.9

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

152928-74-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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