CID 72975

Pneumocandin do

Structural Information

Molecular Formula
C50H80N8O18
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)C([C@@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O)O
InChI
InChI=1S/C50H80N8O18/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-36(66)52-30-20-33(63)46(72)56-48(74)40-42(68)34(64)23-58(40)50(76)38(32(62)21-35(51)65)54-47(73)39(43(69)41(67)27-14-16-28(60)17-15-27)55-45(71)31-19-29(61)22-57(31)49(75)37(26(4)59)53-44(30)70/h14-17,24-26,29-34,37-43,46,59-64,67-69,72H,5-13,18-23H2,1-4H3,(H2,51,65)(H,52,66)(H,53,70)(H,54,73)(H,55,71)(H,56,74)/t24?,25?,26-,29-,30+,31+,32-,33+,34+,37+,38+,39+,40+,41-,42+,43?,46-/m1/s1
InChIKey
QDHVQAJPCGRBRI-ULQDJTMQSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20S,21R,24S,25R,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

1080.5591 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.5664 309.9
[M+Na]+ 1103.5483 308.0
[M-H]- 1079.5518 303.5
[M+NH4]+ 1098.5929 306.4
[M+K]+ 1119.5223 297.5
[M+H-H2O]+ 1063.5564 279.8
[M+HCOO]- 1125.5573 306.1
[M+CH3COO]- 1139.5730 308.0
[M+Na-2H]- 1101.5338 316.4
[M]+ 1080.5586 313.1
[M]- 1080.5596 313.1
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