PubChemLite - Antcin a (C29H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C

InChI

InChI=1S/C29H42O4/c1-16(18(3)27(32)33)7-8-17(2)21-11-12-23-20-9-10-22-19(4)24(30)13-14-28(22,5)26(20)25(31)15-29(21,23)6/h17-19,21-23H,1,7-15H2,2-6H3,(H,32,33)/t17-,18?,19+,21-,22+,23+,28+,29-/m1/s1

InChIKey

WTSUWKBKPMVEBO-QMHPZZQYSA-N

Compound name

(6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic 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]+	455.31560	213.2
[M+Na]+	477.29754	218.6
[M+NH4]+	472.34214	221.7
[M+K]+	493.27148	211.6
[M-H]-	453.30104	212.8
[M+Na-2H]-	475.28299	210.9
[M]+	454.30777	213.7
[M]-	454.30887	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.31560

213.2

[M+Na]+

477.29754

218.6

[M+NH4]+

472.34214

221.7

[M+K]+

493.27148

211.6

[M-H]-

453.30104

212.8

[M+Na-2H]-

475.28299

210.9

[M]+

454.30777

213.7

[M]-

454.30887

213.7

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

Antcin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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