CID 23757232

Compound np-007422

Structural Information

Molecular Formula
C40H62O15
SMILES
CC1=C(CC(OC1=O)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)CO
InChI
InChI=1S/C40H62O15/c1-17-19(14-41)11-26(53-36(17)50)18(2)23-7-8-24-22-6-5-20-12-21(13-29(43)40(20,4)25(22)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,21-35,37-38,41-49H,6-16H2,1-4H3
InChIKey
TZLCZBLLJUXBSB-UHFFFAOYSA-N
Compound name
2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

782.4089 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.41618 272.5
[M+Na]+ 805.39812 274.0
[M-H]- 781.40162 267.5
[M+NH4]+ 800.44272 272.8
[M+K]+ 821.37206 273.8
[M+H-H2O]+ 765.40616 265.1
[M+HCOO]- 827.40710 274.0
[M+CH3COO]- 841.42275 277.2
[M+Na-2H]- 803.38357 294.6
[M]+ 782.40835 276.9
[M]- 782.40945 276.9
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.