CID 463477

150840-58-7

Structural Information

Molecular Formula
C41H68N2O5
SMILES
CC(C(=O)O)NC(=O)CCCCCCCNC(=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)O)C)C(=C)C
InChI
InChI=1S/C41H68N2O5/c1-26(2)28-17-22-41(36(48)42-25-13-11-9-10-12-14-33(45)43-27(3)35(46)47)24-23-39(7)29(34(28)41)15-16-31-38(6)20-19-32(44)37(4,5)30(38)18-21-40(31,39)8/h27-32,34,44H,1,9-25H2,2-8H3,(H,42,48)(H,43,45)(H,46,47)/t27?,28-,29+,30-,31+,32-,34+,38-,39+,40+,41-/m0/s1
InChIKey
VZYUXFSPHBSIRY-CVWRMCEYSA-N
Compound name
2-[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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

668.5128 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.52008 257.5
[M+Na]+ 691.50202 253.9
[M-H]- 667.50552 254.2
[M+NH4]+ 686.54662 269.7
[M+K]+ 707.47596 249.2
[M+H-H2O]+ 651.51006 252.9
[M+HCOO]- 713.51100 250.4
[M+CH3COO]- 727.52665 280.3
[M+Na-2H]- 689.48747 249.4
[M]+ 668.51225 250.6
[M]- 668.51335 250.6
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