PubChemLite - Hx 531 (C29H29N3O4)

Structural Information

Molecular Formula

SMILES

CC1(CCC(C2=C1C=C3C(=C2)N(C4=C(C=C(C=C4)[N+](=O)[O-])N=C3C5=CC=C(C=C5)C(=O)O)C)(C)C)C

InChI

InChI=1S/C29H29N3O4/c1-28(2)12-13-29(3,4)22-16-25-20(15-21(22)28)26(17-6-8-18(9-7-17)27(33)34)30-23-14-19(32(35)36)10-11-24(23)31(25)5/h6-11,14-16H,12-13H2,1-5H3,(H,33,34)

InChIKey

SXKPGYKPQPYJER-UHFFFAOYSA-N

Compound name

4-(5,7,7,10,10-pentamethyl-2-nitro-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic 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]+	484.22310	223.0
[M+Na]+	506.20504	230.0
[M-H]-	482.20854	229.7
[M+NH4]+	501.24964	232.6
[M+K]+	522.17898	224.2
[M+H-H2O]+	466.21308	216.1
[M+HCOO]-	528.21402	233.7
[M+CH3COO]-	542.22967	236.1
[M+Na-2H]-	504.19049	226.6
[M]+	483.21527	220.4
[M]-	483.21637	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.22310

223.0

[M+Na]+

506.20504

230.0

[M-H]-

482.20854

229.7

[M+NH4]+

501.24964

232.6

[M+K]+

522.17898

224.2

[M+H-H2O]+

466.21308

216.1

[M+HCOO]-

528.21402

233.7

[M+CH3COO]-

542.22967

236.1

[M+Na-2H]-

504.19049

226.6

[M]+

483.21527

220.4

[M]-

483.21637

220.4

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

Hx 531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe