CID 131752953

(s)-nerolidol 3-o-[a-l-rhamnopyranosyl-(1->4)-a-l-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(e)-a-l-rhamnopyranosyl-(1->6)]-b-d-glucopyranoside]

Structural Information

Molecular Formula
C49H74O21
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(OC3OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C)COC4C(C(C(C(O4)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O)O)C)O)O)O
InChI
InChI=1S/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25-27,31,33-48,50,52-60H,1,11-12,14,20,22H2,2-9H3/b19-17+,24-15+
InChIKey
MMELJFGHYBXHPP-ZNPGHRJPSA-N
Compound name
[6-[[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

998.4722 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.47948 303.6
[M+Na]+ 1021.4614 304.0
[M-H]- 997.46492 302.7
[M+NH4]+ 1016.5060 304.4
[M+K]+ 1037.4354 297.7
[M+H-H2O]+ 981.46946 297.8
[M+HCOO]- 1043.4704 304.9
[M+CH3COO]- 1057.4861 307.4
[M+Na-2H]- 1019.4469 333.8
[M]+ 998.47165 310.9
[M]- 998.47275 310.9
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.