CID 44448114

Nostopeptin j

Structural Information

Molecular Formula
C48H74N8O12
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]2[C@@H](C(=O)N[C@H](C(=O)N[C@H]3CC[C@H](N(C3=O)[C@H](C(=O)N([C@H](C(=O)N1)CC4=CC=C(C=C4)OC)C)CC(C)C)OC)CC(C)C)N(CC2C)C(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C48H74N8O12/c1-12-27(6)39-48(65)68-41-28(7)24-55(45(62)32(50-29(8)57)17-19-37(49)58)40(41)44(61)52-34(21-25(2)3)42(59)51-33-18-20-38(67-11)56(46(33)63)36(22-26(4)5)47(64)54(9)35(43(60)53-39)23-30-13-15-31(66-10)16-14-30/h13-16,25-28,32-36,38-41H,12,17-24H2,1-11H3,(H2,49,58)(H,50,57)(H,51,59)(H,52,61)(H,53,60)/t27-,28?,32-,33-,34-,35-,36-,38+,39-,40-,41-/m0/s1
InChIKey
UFKOGEISKNRUFK-ZYWQCJNISA-N
Compound name
(4S)-4-acetamido-5-[(1S,4S,7S,11S,14S,17S,20S,22R)-14-[(2S)-butan-2-yl]-22-methoxy-17-[(4-methoxyphenyl)methyl]-10,18-dimethyl-4,20-bis(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

954.5426 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.54988 311.4
[M+Na]+ 977.53182 311.6
[M-H]- 953.53532 303.6
[M+NH4]+ 972.57642 308.6
[M+K]+ 993.50576 292.3
[M+H-H2O]+ 937.53986 284.6
[M+HCOO]- 999.54080 308.7
[M+CH3COO]- 1013.5565 310.8
[M+Na-2H]- 975.51727 319.4
[M]+ 954.54205 324.8
[M]- 954.54315 324.8
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