CID 146683679

Nostoweipeptin w5

Structural Information

Molecular Formula
C60H84N10O16
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)N4CCC[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)O)O)CO)CC7=CC=C(C=C7)O
InChI
InChI=1S/C60H84N10O16/c1-8-34(5)50-55(80)62-42(23-37-16-18-38(73)19-17-37)51(76)63-43(30-71)56(81)69-28-39(74)26-49(69)59(84)70-29-40(75)25-48(70)58(83)67-20-12-15-45(67)60(85)86-31-44(64-53(78)46(66(7)35(6)72)24-36-13-10-9-11-14-36)57(82)68-27-33(4)22-47(68)54(79)61-41(21-32(2)3)52(77)65-50/h9-11,13-14,16-19,32-34,39-50,71,73-75H,8,12,15,20-31H2,1-7H3,(H,61,79)(H,62,80)(H,63,76)(H,64,78)(H,65,77)/t33-,34-,39+,40+,41+,42-,43?,44?,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
QBRYIOPFZPBWEV-JSKPIKICSA-N
Compound name
(2S)-2-[acetyl(methyl)amino]-N-[(1S,5R,7S,13S,21S,23S,26R,29S,32S,39R)-29-[(2S)-butan-2-yl]-5,39-dihydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-21-methyl-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

1200.6067 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1201.6140 308.2
[M+Na]+ 1223.5959 310.4
[M-H]- 1199.5994 302.1
[M+NH4]+ 1218.6405 306.3
[M+K]+ 1239.5699 301.1
[M+H-H2O]+ 1183.6040 279.3
[M+HCOO]- 1245.6049 306.0
[M+CH3COO]- 1259.6206 307.8
[M+Na-2H]- 1221.5814 306.4
[M]+ 1200.6062 318.7
[M]- 1200.6072 318.7
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.