PubChemLite - 115834-23-6 (C34H35NO15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)NC2=CC(=O)C3=C(C4=C(C=C3C2=O)C(=O)C5(C6=C(CC(C5(C4=O)OC)O)C=C(C(=C6O)C(=O)OC)C)O)O)OC)O)OC

InChI

InChI=1S/C34H35NO15/c1-11-7-13-8-18(37)34(49-6)30(43)21-15(29(42)33(34,45)22(13)25(40)19(11)32(44)48-5)9-14-20(24(21)39)17(36)10-16(23(14)38)35-31-28(47-4)26(41)27(46-3)12(2)50-31/h7,9-10,12,18,26-28,31,35,37,39-41,45H,8H2,1-6H3

InChIKey

QAXIGMXDHAMYPV-UHFFFAOYSA-N

Compound name

methyl 1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-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]+	698.20798	253.1
[M+Na]+	720.18992	258.0
[M-H]-	696.19342	250.6
[M+NH4]+	715.23452	254.9
[M+K]+	736.16386	247.8
[M+H-H2O]+	680.19796	243.8
[M+HCOO]-	742.19890	256.6
[M+CH3COO]-	756.21455	260.3
[M+Na-2H]-	718.17537	276.3
[M]+	697.20015	265.5
[M]-	697.20125	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.20798

253.1

[M+Na]+

720.18992

258.0

[M-H]-

696.19342

250.6

[M+NH4]+

715.23452

254.9

[M+K]+

736.16386

247.8

[M+H-H2O]+

680.19796

243.8

[M+HCOO]-

742.19890

256.6

[M+CH3COO]-

756.21455

260.3

[M+Na-2H]-

718.17537

276.3

[M]+

697.20015

265.5

[M]-

697.20125

265.5

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

115834-23-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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