CID 72411

150840-75-8

Structural Information

Molecular Formula
C46H78N2O6
SMILES
CC(C)C[C@@H]([C@H](CC(=O)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/C46H78N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-31(30(3)4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h29,31-37,40,49-50H,3,10-28H2,1-2,4-9H3,(H,47,54)(H,48,51)(H,52,53)/t31-,32+,33-,34-,35-,36+,37-,40+,43-,44+,45+,46-/m0/s1
InChIKey
SPZFCKVVHXRLAI-XOCWCZJOSA-N
Compound name
(3S,4S)-4-[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]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

144
Patents

754.586 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.59328 275.5
[M+Na]+ 777.57522 268.5
[M-H]- 753.57872 269.4
[M+NH4]+ 772.61982 283.2
[M+K]+ 793.54916 265.6
[M+H-H2O]+ 737.58326 272.7
[M+HCOO]- 799.58420 263.5
[M+CH3COO]- 813.59985 295.2
[M+Na-2H]- 775.56067 264.4
[M]+ 754.58545 269.0
[M]- 754.58655 269.0
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