PubChemLite - 56897-09-7 (C27H45IO)

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](C4=C3CC[C@@H](C4)O)C[131I])C

InChI

InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1/i28+4

InChIKey

QJHZPCLORSPENH-DRTKWHMQSA-N

Compound name

(3S,6R,8S,9S,13R,14S,17R)-6-((131I)iodanylmethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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]+	517.26048	214.6
[M+Na]+	539.24242	214.5
[M+NH4]+	534.28702	220.4
[M+K]+	555.21636	209.4
[M-H]-	515.24592	210.9
[M+Na-2H]-	537.22787	200.8
[M]+	516.25265	212.5
[M]-	516.25375	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.26048

214.6

[M+Na]+

539.24242

214.5

[M+NH4]+

534.28702

220.4

[M+K]+

555.21636

209.4

[M-H]-

515.24592

210.9

[M+Na-2H]-

537.22787

200.8

[M]+

516.25265

212.5

[M]-

516.25375

212.5

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

56897-09-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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