CID 636676

Ulongamide f

Structural Information

Molecular Formula
C30H49N5O6S
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)C(C)C)[C@@H](C)CC)C
InChI
InChI=1S/C30H49N5O6S/c1-11-13-20-18(8)30(40)41-24(17(7)12-2)27(38)34-22(15(3)4)29(39)35(10)23(16(5)6)26(37)31-19(9)28-33-21(14-42-28)25(36)32-20/h14-20,22-24H,11-13H2,1-10H3,(H,31,37)(H,32,36)(H,34,38)/t17-,18-,19-,20+,22-,23-,24-/m0/s1
InChIKey
LOMSNBSLWHBACM-LNJFAXJLSA-N
Compound name
(2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(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

1
References

10
Patents

607.34033 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.34761 248.1
[M+Na]+ 630.32955 251.9
[M-H]- 606.33305 242.2
[M+NH4]+ 625.37415 243.0
[M+K]+ 646.30349 247.4
[M+H-H2O]+ 590.33759 247.1
[M+HCOO]- 652.33853 240.1
[M+CH3COO]- 666.35418 256.0
[M+Na-2H]- 628.31500 231.8
[M]+ 607.33978 246.2
[M]- 607.34088 246.2
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