PubChemLite - 74427-68-2 (C19H24Cl2N2O7)

Structural Information

Molecular Formula

SMILES

CC1(OC2[C@H](OC(C2O1)N(CCCl)CCCl)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C19H24Cl2N2O7/c1-19(2)29-15-14(28-17(16(15)30-19)22(9-7-20)10-8-21)11-27-18(24)12-3-5-13(6-4-12)23(25)26/h3-6,14-17H,7-11H2,1-2H3/t14-,15?,16?,17?/m1/s1

InChIKey

FZOWCQNVTJJCRY-UKBSLWIUSA-N

Compound name

[(6R)-4-[bis(2-chloroethyl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate

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]+	463.10335	212.2
[M+Na]+	485.08529	216.0
[M-H]-	461.08879	221.1
[M+NH4]+	480.12989	223.3
[M+K]+	501.05923	212.0
[M+H-H2O]+	445.09333	212.8
[M+HCOO]-	507.09427	221.3
[M+CH3COO]-	521.10992	227.6
[M+Na-2H]-	483.07074	213.3
[M]+	462.09552	220.5
[M]-	462.09662	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.10335

212.2

[M+Na]+

485.08529

216.0

[M-H]-

461.08879

221.1

[M+NH4]+

480.12989

223.3

[M+K]+

501.05923

212.0

[M+H-H2O]+

445.09333

212.8

[M+HCOO]-

507.09427

221.3

[M+CH3COO]-

521.10992

227.6

[M+Na-2H]-

483.07074

213.3

[M]+

462.09552

220.5

[M]-

462.09662

220.5

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

74427-68-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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