PubChemLite - Nsc375511 (C30H40O4)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@@H](OC1=O)[C@@H](C)C2CC[C@@]3([C@@]2(CCC4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)C)C

InChI

InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22?,23?,25+,29+,30-/m0/s1

InChIKey

VJNOAOVMGNCSPJ-OCBKFFFWSA-N

Compound name

(13R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

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]+	465.29994	211.2
[M+Na]+	487.28188	218.5
[M-H]-	463.28538	222.1
[M+NH4]+	482.32648	225.1
[M+K]+	503.25582	214.4
[M+H-H2O]+	447.28992	206.9
[M+HCOO]-	509.29086	217.7
[M+CH3COO]-	523.30651	217.9
[M+Na-2H]-	485.26733	208.5
[M]+	464.29211	206.4
[M]-	464.29321	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.29994

211.2

[M+Na]+

487.28188

218.5

[M-H]-

463.28538

222.1

[M+NH4]+

482.32648

225.1

[M+K]+

503.25582

214.4

[M+H-H2O]+

447.28992

206.9

[M+HCOO]-

509.29086

217.7

[M+CH3COO]-

523.30651

217.9

[M+Na-2H]-

485.26733

208.5

[M]+

464.29211

206.4

[M]-

464.29321

206.4

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

Nsc375511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe