PubChemLite - 1250-95-9 (C27H46O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

InChI

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1

InChIKey

PRYIJAGAEJZDBO-ZEQHCUNVSA-N

Compound name

(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

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]+	403.35708	200.7
[M+Na]+	425.33902	209.8
[M+NH4]+	420.38362	214.6
[M+K]+	441.31296	200.6
[M-H]-	401.34252	211.9
[M+Na-2H]-	423.32447	204.1
[M]+	402.34925	206.9
[M]-	402.35035	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.35708

200.7

[M+Na]+

425.33902

209.8

[M+NH4]+

420.38362

214.6

[M+K]+

441.31296

200.6

[M-H]-

401.34252

211.9

[M+Na-2H]-

423.32447

204.1

[M]+

402.34925

206.9

[M]-

402.35035

206.9

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

1250-95-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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