CID 146683677

Nostoweipeptin w3

Structural Information

Molecular Formula
C61H86N10O15
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NC(C(=O)N2CCC[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)CO)CC7=CC=C(C=C7)O
InChI
InChI=1S/C61H86N10O15/c1-9-36(6)51-56(80)63-43(25-39-17-19-40(74)20-18-39)52(76)64-44(31-72)57(81)68-21-13-16-46(68)59(83)71-30-41(75)27-49(71)60(84)70-29-35(5)24-50(70)61(85)86-32-45(65-54(78)47(67(8)37(7)73)26-38-14-11-10-12-15-38)58(82)69-28-34(4)23-48(69)55(79)62-42(22-33(2)3)53(77)66-51/h10-12,14-15,17-20,33-36,41-51,72,74-75H,9,13,16,21-32H2,1-8H3,(H,62,79)(H,63,80)(H,64,76)(H,65,78)(H,66,77)/t34-,35-,36-,41+,42+,43-,44?,45?,46-,47-,48-,49-,50-,51-/m0/s1
InChIKey
UXEZMCALZBHGKN-YMDMZXMDSA-N
Compound name
(2S)-2-[acetyl(methyl)amino]-N-[(1S,5R,7S,11S,13S,21S,23S,26R,29S,32S)-29-[(2S)-butan-2-yl]-5-hydroxy-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

1198.6274 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.6347 310.5
[M+Na]+ 1221.6166 313.2
[M-H]- 1197.6201 304.6
[M+NH4]+ 1216.6612 308.8
[M+K]+ 1237.5906 303.1
[M+H-H2O]+ 1181.6247 281.5
[M+HCOO]- 1243.6256 308.5
[M+CH3COO]- 1257.6413 310.2
[M+Na-2H]- 1219.6021 308.8
[M]+ 1198.6269 322.3
[M]- 1198.6279 322.3
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.