PubChemLite - Photobiotin (C23H35N9O4S)

Structural Information

Molecular Formula

SMILES

CN(CCCNC1=C(C=C(C=C1)N=[N+]=[N-])[N+](=O)[O-])CCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3

InChI

InChI=1S/C23H35N9O4S/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22/h8-9,14,18,20,22,25H,2-7,10-13,15H2,1H3,(H,26,33)(H2,27,28,34)/t18-,20-,22-/m0/s1

InChIKey

BRLRJZRHRJEWJY-VCOUNFBDSA-N

Compound name

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[3-(4-azido-2-nitroanilino)propyl-methylamino]propyl]pentanamide

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]+	534.26058	213.2
[M+Na]+	556.24252	208.4
[M-H]-	532.24602	217.1
[M+NH4]+	551.28712	217.2
[M+K]+	572.21646	195.5
[M+H-H2O]+	516.25056	210.9
[M+HCOO]-	578.25150	230.2
[M+CH3COO]-	592.26715	245.9
[M+Na-2H]-	554.22797	218.6
[M]+	533.25275	206.8
[M]-	533.25385	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.26058

213.2

[M+Na]+

556.24252

208.4

[M-H]-

532.24602

217.1

[M+NH4]+

551.28712

217.2

[M+K]+

572.21646

195.5

[M+H-H2O]+

516.25056

210.9

[M+HCOO]-

578.25150

230.2

[M+CH3COO]-

592.26715

245.9

[M+Na-2H]-

554.22797

218.6

[M]+

533.25275

206.8

[M]-

533.25385

206.8

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

Photobiotin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe