CID 10985040

Ulongamide a

Structural Information

Molecular Formula
C32H45N5O6S
SMILES
CCC[C@@H]1[C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)C(C)C)C)CC3=CC=CC=C3)C)C)C
InChI
InChI=1S/C32H45N5O6S/c1-9-13-23-19(4)32(42)43-21(6)30(40)36(7)25(16-22-14-11-10-12-15-22)31(41)37(8)26(18(2)3)28(39)33-20(5)29-35-24(17-44-29)27(38)34-23/h10-12,14-15,17-21,23,25-26H,9,13,16H2,1-8H3,(H,33,39)(H,34,38)/t19-,20+,21+,23-,25+,26+/m1/s1
InChIKey
LKFYCKOJWDHZOF-XJRDRPONSA-N
Compound name
(2S,5S,8S,11S,14R,15R)-8-benzyl-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

627.3091 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.31638 253.0
[M+Na]+ 650.29832 258.7
[M-H]- 626.30182 251.8
[M+NH4]+ 645.34292 247.3
[M+K]+ 666.27226 253.2
[M+H-H2O]+ 610.30636 249.7
[M+HCOO]- 672.30730 248.8
[M+CH3COO]- 686.32295 259.4
[M+Na-2H]- 648.28377 238.7
[M]+ 627.30855 252.1
[M]- 627.30965 252.1
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.