CID 11803484

Pitipeptolide a

Structural Information

Molecular Formula
C44H65N5O9
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/C44H65N5O9/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/h1,15,17-18,20-21,27-29,31-33,35-37H,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
MGUMDFGKOQUYTD-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-ynyl-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

3
References

8
Patents

807.4782 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.48548 289.1
[M+Na]+ 830.46742 291.2
[M-H]- 806.47092 276.2
[M+NH4]+ 825.51202 285.3
[M+K]+ 846.44136 270.8
[M+H-H2O]+ 790.47546 264.3
[M+HCOO]- 852.47640 286.0
[M+CH3COO]- 866.49205 289.0
[M+Na-2H]- 828.45287 292.2
[M]+ 807.47765 293.5
[M]- 807.47875 293.5
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