CID 146683675

Nostoweipeptin w1

Structural Information

Molecular Formula
C61H86N10O16
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NC(C(=O)N2C[C@@H](C[C@H]2C(=O)N3C[C@@H](C[C@H]3C(=O)N4C[C@H](C[C@H]4C(=O)OCC(C(=O)N5C[C@H](C[C@H]5C(=O)N[C@@H](C(=O)N1)CC(C)C)C)NC(=O)[C@H](CC6=CC=CC=C6)N(C)C(=O)C)C)O)O)CO)CC7=CC=C(C=C7)O
InChI
InChI=1S/C61H86N10O16/c1-9-35(6)51-56(81)63-43(22-38-15-17-39(74)18-16-38)52(77)64-44(30-72)57(82)70-28-40(75)24-48(70)60(85)71-29-41(76)25-49(71)59(84)69-27-34(5)21-50(69)61(86)87-31-45(65-54(79)46(67(8)36(7)73)23-37-13-11-10-12-14-37)58(83)68-26-33(4)20-47(68)55(80)62-42(19-32(2)3)53(78)66-51/h10-18,32-35,40-51,72,74-76H,9,19-31H2,1-8H3,(H,62,80)(H,63,81)(H,64,77)(H,65,79)(H,66,78)/t33-,34-,35-,40+,41+,42+,43-,44?,45?,46-,47-,48-,49-,50-,51-/m0/s1
InChIKey
MMBXLTIUUMSPLR-VRJRVMSLSA-N
Compound name
(2S)-2-[acetyl(methyl)amino]-N-[(1S,5R,7S,11S,13S,21S,23S,26R,29S,32S,39R)-29-[(2S)-butan-2-yl]-5,39-dihydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octazapentacyclo[35.3.0.03,7.09,13.019,23]tetracontan-17-yl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1214.6223 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1215.6296 312.0
[M+Na]+ 1237.6115 314.5
[M-H]- 1213.6150 306.2
[M+NH4]+ 1232.6561 310.3
[M+K]+ 1253.5855 304.7
[M+H-H2O]+ 1197.6196 283.4
[M+HCOO]- 1259.6205 309.9
[M+CH3COO]- 1273.6362 311.6
[M+Na-2H]- 1235.5970 310.7
[M]+ 1214.6218 322.8
[M]- 1214.6228 322.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.