CID 171116458

Mantuoluoside d

Structural Information

Molecular Formula
C34H52O11
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4([C@H](C[C@@H](C5)O)O)C)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C34H52O11/c1-15-9-24(44-31(42)19(15)14-43-32-30(41)29(40)28(39)25(13-35)45-32)16(2)20-5-6-21-27-22(7-8-33(20,21)3)34(4)17(11-23(27)37)10-18(36)12-26(34)38/h11,16,18,20-30,32,35-41H,5-10,12-14H2,1-4H3/t16-,18+,20+,21-,22-,23+,24+,25+,26-,27-,28+,29-,30+,32+,33+,34-/m0/s1
InChIKey
KUHMHTJTHJFKGR-YFRGYWQISA-N
Compound name
(2R)-4-methyl-2-[(1S)-1-[(1S,3R,7S,8S,9S,10R,13R,14S,17R)-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.35095 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.35823 248.1
[M+Na]+ 659.34017 251.0
[M-H]- 635.34367 243.3
[M+NH4]+ 654.38477 248.8
[M+K]+ 675.31411 249.3
[M+H-H2O]+ 619.34821 238.0
[M+HCOO]- 681.34915 250.5
[M+CH3COO]- 695.36480 254.3
[M+Na-2H]- 657.32562 268.4
[M]+ 636.35040 253.1
[M]- 636.35150 253.1
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.