CID 515042

Lh-15

Structural Information

Molecular Formula
C42H67NO7
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@]12CC[C@H]([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)C(=O)O)C)C(=C)C
InChI
InChI=1S/C42H67NO7/c1-24(2)22-28(34(45)46)43-35(47)42-19-14-26(25(3)4)33(42)27-12-13-30-39(9)17-16-31(50-32(44)23-37(5,6)36(48)49)38(7,8)29(39)15-18-41(30,11)40(27,10)20-21-42/h24,26-31,33H,3,12-23H2,1-2,4-11H3,(H,43,47)(H,45,46)(H,48,49)/t26-,27+,28-,29-,30+,31-,33+,39-,40+,41+,42-/m0/s1
InChIKey
MLUASTSUFAUBTJ-HMDNUBJVSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

33
Patents

697.49176 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.49904 257.6
[M+Na]+ 720.48098 253.7
[M-H]- 696.48448 254.0
[M+NH4]+ 715.52558 268.5
[M+K]+ 736.45492 252.6
[M+H-H2O]+ 680.48902 256.2
[M+HCOO]- 742.48996 246.3
[M+CH3COO]- 756.50561 283.4
[M+Na-2H]- 718.46643 250.4
[M]+ 697.49121 252.8
[M]- 697.49231 252.8
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

patents stripe