CID 49768970

Bromo-(1-bromo-1-methyl-ethyl)-dihydroxy-(methoxymethyl)-trimethyl-[?]one

Structural Information

Molecular Formula
C29H42Br2O5
SMILES
C[C@@]1(CC[C@H](OC(=O)C2=CC(=C(C=C2)O)CC3[C@](CC[C@H]1Br)(C4CC4C3(C)COC)C)C(C)(C)Br)O
InChI
InChI=1S/C29H42Br2O5/c1-26(2,31)24-10-12-29(5,34)23(30)9-11-27(3)19-15-20(19)28(4,16-35-6)22(27)14-18-13-17(25(33)36-24)7-8-21(18)32/h7-8,13,19-20,22-24,32,34H,9-12,14-16H2,1-6H3/t19?,20?,22?,23-,24+,27-,28?,29+/m1/s1
InChIKey
WTFXBGLMNZELCI-IUMDRRSLSA-N
Compound name
(8R,11R,12S,15S)-11-bromo-15-(2-bromopropan-2-yl)-12,21-dihydroxy-4-(methoxymethyl)-4,8,12-trimethyl-16-oxatetracyclo[16.3.1.03,8.05,7]docosa-1(21),18(22),19-trien-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.1399 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.14718 223.5
[M+Na]+ 651.12912 231.9
[M-H]- 627.13262 227.8
[M+NH4]+ 646.17372 233.3
[M+K]+ 667.10306 220.6
[M+H-H2O]+ 611.13716 237.3
[M+HCOO]- 673.13810 223.0
[M+CH3COO]- 687.15375 245.1
[M+Na-2H]- 649.11457 223.4
[M]+ 628.13935 257.1
[M]- 628.14045 257.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.