CID 10819182

Pitipeptolide b

Structural Information

Molecular Formula
C44H67N5O9
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)O[C@H](C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N1)[C@@H](C)CC)CC3=CC=CC=C3)C)C(C)C)(C)C)CCCC=C
InChI
InChI=1S/C44H67N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h11,15,17-18,20-21,27-29,31-33,35-37H,1,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1
InChIKey
WXTNWSNJAHRKRT-XXMTWPQQSA-N
Compound name
(3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-enyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

809.4939 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.50118 276.5
[M+Na]+ 832.48312 279.9
[M-H]- 808.48662 268.5
[M+NH4]+ 827.52772 274.3
[M+K]+ 848.45706 258.1
[M+H-H2O]+ 792.49116 250.9
[M+HCOO]- 854.49210 275.3
[M+CH3COO]- 868.50775 293.9
[M+Na-2H]- 830.46857 282.7
[M]+ 809.49335 283.6
[M]- 809.49445 283.6
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

No patent data available for this compound.