CID 3002143

Helvolic acid

Structural Information

Molecular Formula
C33H44O8
SMILES
C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)OC(=O)C
InChI
InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1
InChIKey
MDFZYGLOIJNNRM-OAJDADRGSA-N
Compound name
(2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

55
References

214
Patents

568.3036 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.31088 227.0
[M+Na]+ 591.29282 229.8
[M-H]- 567.29632 228.3
[M+NH4]+ 586.33742 240.8
[M+K]+ 607.26676 226.8
[M+H-H2O]+ 551.30086 224.4
[M+HCOO]- 613.30180 228.3
[M+CH3COO]- 627.31745 258.4
[M+Na-2H]- 589.27827 219.3
[M]+ 568.30305 228.2
[M]- 568.30415 228.2
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.