CID 397626

Nsc705968

Structural Information

Molecular Formula
C57H86O12
SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC6(CCCC6)CC(=O)O)C)C)C(=C)COC(=O)CC7(CCCC7)CC(=O)O)COC(=O)CC8(CCCC8)CC(=O)O
InChI
InChI=1S/C57H86O12/c1-37(35-67-46(64)32-54(29-43(58)59)18-7-8-19-54)38-15-26-57(36-68-47(65)33-55(30-44(60)61)20-9-10-21-55)28-27-52(5)39(49(38)57)13-14-41-51(4)24-17-42(50(2,3)40(51)16-25-53(41,52)6)69-48(66)34-56(31-45(62)63)22-11-12-23-56/h38-42,49H,1,7-36H2,2-6H3,(H,58,59)(H,60,61)(H,62,63)/t38-,39+,40-,41+,42-,49+,51-,52+,53+,57+/m0/s1
InChIKey
ANHLKURSPHFUIL-DTOLXGSYSA-N
Compound name
2-[1-[2-[2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-[2-[1-(carboxymethyl)cyclopentyl]acetyl]oxy-3a-[[2-[1-(carboxymethyl)cyclopentyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enoxy]-2-oxoethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

962.61194 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.61922 317.4
[M+Na]+ 985.60116 319.5
[M-H]- 961.60466 322.8
[M+NH4]+ 980.64576 319.1
[M+K]+ 1001.5751 315.3
[M+H-H2O]+ 945.60920 298.3
[M+HCOO]- 1007.6101 319.2
[M+CH3COO]- 1021.6258 320.9
[M+Na-2H]- 983.58661 325.8
[M]+ 962.61139 326.7
[M]- 962.61249 326.7
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.