CID 10985438

Monoanhydrobacterioruberin

Structural Information

Molecular Formula
C50H74O3
SMILES
CC(=CC[C@@H](/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)/C)/C)/C)C(C)(C)O)C
InChI
InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1
InChIKey
YZHIJCLHPFRXMT-HUITWBMXSA-N
Compound name
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-enyl)tetratriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,33-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

57
Patents

722.5638 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.57108 247.1
[M+Na]+ 745.55302 257.8
[M-H]- 721.55652 252.4
[M+NH4]+ 740.59762 260.9
[M+K]+ 761.52696 267.3
[M+H-H2O]+ 705.56106 242.6
[M+HCOO]- 767.56200 239.5
[M+CH3COO]- 781.57765 280.0
[M+Na-2H]- 743.53847 237.6
[M]+ 722.56325 248.0
[M]- 722.56435 248.0
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

patents stripe