CID 54597439

Pitipeptolide f

Structural Information

Molecular Formula
C43H63N5O9
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)O[C@H](C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)CC3=CC=CC=C3)C)C(C)C)(C)C)CCCC#C)C(C)C
InChI
InChI=1S/C43H63N5O9/c1-11-13-15-22-32-43(8,9)42(55)46-35(27(5)6)39(52)47(10)31(24-29-19-16-14-17-20-29)41(54)57-36(28(7)12-2)40(53)48-23-18-21-30(48)37(50)45-34(26(3)4)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,12-13,15,18,21-25H2,2-10H3,(H,44,51)(H,45,50)(H,46,55)/t28-,30-,31-,32-,34-,35-,36-/m0/s1
InChIKey
MUYCJKBADGRSPP-NSYLWNNOSA-N
Compound name
(3S,6S,9S,13S,19S,22S)-6-benzyl-3-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9,19-di(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

1
References

1
Patents

793.4626 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.46988 286.8
[M+Na]+ 816.45182 288.8
[M-H]- 792.45532 273.9
[M+NH4]+ 811.49642 283.0
[M+K]+ 832.42576 268.6
[M+H-H2O]+ 776.45986 262.0
[M+HCOO]- 838.46080 283.8
[M+CH3COO]- 852.47645 286.7
[M+Na-2H]- 814.43727 289.8
[M]+ 793.46205 291.1
[M]- 793.46315 291.1
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

patents stripe