PubChemLite - Pibrozelesin (C32H36BrN5O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C3[C@@H](CN(C3=CC(=C2N1)OC(=O)N4CCN(CC4)C)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)CBr)C(=O)OC

InChI

InChI=1S/C32H36BrN5O8/c1-16-23(31(40)45-6)25-24-18(14-33)15-38(20(24)13-21(27(25)34-16)46-32(41)37-9-7-36(2)8-10-37)30(39)19-11-17-12-22(42-3)28(43-4)29(44-5)26(17)35-19/h11-13,18,34-35H,7-10,14-15H2,1-6H3/t18-/m1/s1

InChIKey

QRMNENFZDDYDEF-GOSISDBHSA-N

Compound name

methyl (8S)-8-(bromomethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

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]+	698.18202	266.3
[M+Na]+	720.16396	266.5
[M+NH4]+	715.20856	264.2
[M+K]+	736.13790	272.9
[M-H]-	696.16746	264.9
[M+Na-2H]-	718.14941	260.0
[M]+	697.17419	264.4
[M]-	697.17529	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.18202

266.3

[M+Na]+

720.16396

266.5

[M+NH4]+

715.20856

264.2

[M+K]+

736.13790

272.9

[M-H]-

696.16746

264.9

[M+Na-2H]-

718.14941

260.0

[M]+

697.17419

264.4

[M]-

697.17529

264.4

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

Pibrozelesin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe