PubChemLite - 1415976-59-8 (C30H44O5)

Structural Information

Molecular Formula

SMILES

CC1=C(CC[C@@]2([C@]1([C@@H]3[C@]4([C@H]2CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O3)O)C)[C@H](C)CC/C=C(/C)\C(=O)O

InChI

InChI=1S/C30H44O5/c1-17(9-8-10-18(2)24(32)33)20-13-15-27(6)22-12-11-21-26(4,5)23(31)14-16-28(21,7)30(22)25(35-30)29(27,34)19(20)3/h10,17,21-22,25,34H,8-9,11-16H2,1-7H3,(H,32,33)/b18-10-/t17-,21+,22+,25-,27+,28+,29+,30+/m1/s1

InChIKey

SWHVBJSUQVPDRE-QONYTMMOSA-N

Compound name

(Z,6R)-6-[(1R,2S,7R,10S,11S,16S,17R)-16-hydroxy-2,6,6,11,15-pentamethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,16]octadec-14-en-14-yl]-2-methylhept-2-enoic 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]+	485.32616	212.3
[M+Na]+	507.30810	218.6
[M-H]-	483.31160	215.6
[M+NH4]+	502.35270	227.2
[M+K]+	523.28204	216.4
[M+H-H2O]+	467.31614	210.2
[M+HCOO]-	529.31708	211.0
[M+CH3COO]-	543.33273	241.2
[M+Na-2H]-	505.29355	210.6
[M]+	484.31833	215.9
[M]-	484.31943	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.32616

212.3

[M+Na]+

507.30810

218.6

[M-H]-

483.31160

215.6

[M+NH4]+

502.35270

227.2

[M+K]+

523.28204

216.4

[M+H-H2O]+

467.31614

210.2

[M+HCOO]-

529.31708

211.0

[M+CH3COO]-

543.33273

241.2

[M+Na-2H]-

505.29355

210.6

[M]+

484.31833

215.9

[M]-

484.31943

215.9

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

1415976-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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