CID 131752749

Gomphrenin ii

Structural Information

Molecular Formula
C33H33N2O15
SMILES
C\1C(NC(=C/C1=C/C=[N+]2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)/p+1
InChIKey
DZZRFXSVXQHJLV-UHFFFAOYSA-O
Compound name
(4E)-4-[2-[2-carboxy-5-hydroxy-6-[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

697.1881 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.19538 238.1
[M+Na]+ 720.17732 242.3
[M-H]- 696.18082 234.6
[M+NH4]+ 715.22192 240.0
[M+K]+ 736.15126 236.7
[M+H-H2O]+ 680.18536 223.4
[M+HCOO]- 742.18630 241.7
[M+CH3COO]- 756.20195 245.6
[M+Na-2H]- 718.16277 254.5
[M]+ 697.18755 261.8
[M]- 697.18865 261.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.