PubChemLite - 229495-87-8 (C25H34N3O11PS)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)(O)O)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C25H34N3O11PS/c1-18(2)15-27(41(35,36)22-10-8-20(9-11-22)28(30)31)16-24(39-40(32,33)34)23(14-19-6-4-3-5-7-19)26-25(29)38-21-12-13-37-17-21/h3-11,18,21,23-24H,12-17H2,1-2H3,(H,26,29)(H2,32,33,34)/t21-,23-,24+/m0/s1

InChIKey

HHEVDQQNXOSEBD-OEMFJLHTSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate

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]+	616.17244	225.8
[M+Na]+	638.15438	218.6
[M-H]-	614.15788	231.3
[M+NH4]+	633.19898	234.4
[M+K]+	654.12832	218.2
[M+H-H2O]+	598.16242	219.1
[M+HCOO]-	660.16336	237.0
[M+CH3COO]-	674.17901	250.3
[M+Na-2H]-	636.13983	229.5
[M]+	615.16461	227.0
[M]-	615.16571	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.17244

225.8

[M+Na]+

638.15438

218.6

[M-H]-

614.15788

231.3

[M+NH4]+

633.19898

234.4

[M+K]+

654.12832

218.2

[M+H-H2O]+

598.16242

219.1

[M+HCOO]-

660.16336

237.0

[M+CH3COO]-

674.17901

250.3

[M+Na-2H]-

636.13983

229.5

[M]+

615.16461

227.0

[M]-

615.16571

227.0

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

229495-87-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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