CID 50993830

Pitiprolamide

Structural Information

Molecular Formula
C49H72N6O10
SMILES
CCC[C@@H]1C(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)O1)[C@H](C)CC6=CC=CC=C6)C(C)C)C(C)C)(C)C
InChI
InChI=1S/C49H72N6O10/c1-9-17-37-49(7,8)48(63)51-38(29(2)3)43(58)54-26-16-23-36(54)47(62)65-40(30(4)5)45(60)53-25-14-21-34(53)42(57)52-24-13-20-33(52)41(56)50-39(31(6)28-32-18-11-10-12-19-32)44(59)55-27-15-22-35(55)46(61)64-37/h10-12,18-19,29-31,33-40H,9,13-17,20-28H2,1-8H3,(H,50,56)(H,51,63)/t31-,33+,34+,35+,36+,37-,38+,39+,40+/m1/s1
InChIKey
GDQDVTDPOBTBOA-AVSCPADHSA-N
Compound name
(3S,9S,12S,18S,22R,25S,31S,34S)-21,21-dimethyl-31-[(2R)-1-phenylpropan-2-yl]-9,18-di(propan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexazapentacyclo[32.3.0.03,7.012,16.025,29]heptatriacontane-2,8,11,17,20,24,30,33-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

904.531 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.53828 277.0
[M+Na]+ 927.52022 280.7
[M-H]- 903.52372 270.9
[M+NH4]+ 922.56482 275.7
[M+K]+ 943.49416 271.3
[M+H-H2O]+ 887.52826 252.3
[M+HCOO]- 949.52920 276.5
[M+CH3COO]- 963.54485 279.2
[M+Na-2H]- 925.50567 271.5
[M]+ 904.53045 282.1
[M]- 904.53155 282.1
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.