CID 146683678

Nostoweipeptin w4

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)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)NC(=O)C)C)O)O)CO)CC7=CC=C(C=C7)O
InChI
InChI=1S/C60H84N10O16/c1-8-34(6)50-55(80)63-43(22-37-14-16-38(73)17-15-37)52(77)64-44(29-71)56(81)69-27-39(74)23-47(69)59(84)70-28-40(75)24-48(70)58(83)68-26-33(5)20-49(68)60(85)86-30-45(65-51(76)42(61-35(7)72)21-36-12-10-9-11-13-36)57(82)67-25-32(4)19-46(67)54(79)62-41(18-31(2)3)53(78)66-50/h9-17,31-34,39-50,71,73-75H,8,18-30H2,1-7H3,(H,61,72)(H,62,79)(H,63,80)(H,64,77)(H,65,76)(H,66,78)/t32-,33-,34-,39+,40+,41+,42-,43-,44?,45?,46-,47-,48-,49-,50-/m0/s1
InChIKey
VZRGRTLNYUOHNX-DPFCJGTLSA-N
Compound name
(2S)-2-acetamido-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

1200.6067 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1201.6140 308.5
[M+Na]+ 1223.5959 311.1
[M-H]- 1199.5994 301.8
[M+NH4]+ 1218.6405 306.6
[M+K]+ 1239.5699 302.1
[M+H-H2O]+ 1183.6040 280.1
[M+HCOO]- 1245.6049 306.3
[M+CH3COO]- 1259.6206 308.0
[M+Na-2H]- 1221.5814 306.4
[M]+ 1200.6062 317.4
[M]- 1200.6072 317.4
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.