CID 397620

Nsc705962

Structural Information

Molecular Formula
C44H72O8
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)CC(=O)O)C)COC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C44H72O8/c1-27(2)28-14-19-44(26-51-35(49)24-38(3,4)22-33(45)46)21-20-42(10)29(37(28)44)12-13-31-41(9)17-16-32(40(7,8)30(41)15-18-43(31,42)11)52-36(50)25-39(5,6)23-34(47)48/h27-32,37H,12-26H2,1-11H3,(H,45,46)(H,47,48)/t28-,29+,30-,31+,32-,37+,41-,42+,43+,44+/m0/s1
InChIKey
IAHVBJRLRIAWBQ-XQGDTMAASA-N
Compound name
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxy-3,3-dimethylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

728.5227 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.52998 268.1
[M+Na]+ 751.51192 264.4
[M-H]- 727.51542 264.5
[M+NH4]+ 746.55652 278.3
[M+K]+ 767.48586 263.5
[M+H-H2O]+ 711.51996 266.2
[M+HCOO]- 773.52090 255.5
[M+CH3COO]- 787.53655 284.4
[M+Na-2H]- 749.49737 263.7
[M]+ 728.52215 267.3
[M]- 728.52325 267.3
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.