CID 463473

174740-46-6

Structural Information

Molecular Formula
C43H72N2O5
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)O)C)C(=O)NCCCCCCCC(=O)NCCCCC(=O)O
InChI
InChI=1S/C43H72N2O5/c1-29(2)30-19-24-43(38(50)45-28-13-10-8-9-11-15-35(47)44-27-14-12-16-36(48)49)26-25-41(6)31(37(30)43)17-18-33-40(5)22-21-34(46)39(3,4)32(40)20-23-42(33,41)7/h30-34,37,46H,1,8-28H2,2-7H3,(H,44,47)(H,45,50)(H,48,49)/t30-,31+,32-,33+,34-,37+,40-,41+,42+,43-/m0/s1
InChIKey
UYWNHFQLMVHTIN-MEUQDLEQSA-N
Compound name
5-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carbonyl]amino]octanoylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.5441 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.55138 265.0
[M+Na]+ 719.53332 260.7
[M-H]- 695.53682 261.2
[M+NH4]+ 714.57792 276.0
[M+K]+ 735.50726 255.0
[M+H-H2O]+ 679.54136 259.3
[M+HCOO]- 741.54230 258.1
[M+CH3COO]- 755.55795 284.7
[M+Na-2H]- 717.51877 256.9
[M]+ 696.54355 259.1
[M]- 696.54465 259.1
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.