CID 146683681

Nostoweipeptin w7

Structural Information

Molecular Formula
C59H84N10O15
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)C)O)O)CO)CC7=CC=C(C=C7)O
InChI
InChI=1S/C59H84N10O15/c1-8-34(6)49-54(78)62-42(22-36-14-16-37(71)17-15-36)51(75)63-43(29-70)55(79)68-27-38(72)23-46(68)58(82)69-28-39(73)24-47(69)57(81)67-26-33(5)20-48(67)59(83)84-30-44(64-50(74)40(60-7)21-35-12-10-9-11-13-35)56(80)66-25-32(4)19-45(66)53(77)61-41(18-31(2)3)52(76)65-49/h9-17,31-34,38-49,60,70-73H,8,18-30H2,1-7H3,(H,61,77)(H,62,78)(H,63,75)(H,64,74)(H,65,76)/t32-,33-,34-,38+,39+,40-,41+,42-,43?,44?,45-,46-,47-,48-,49-/m0/s1
InChIKey
FTYAKOGTZYSZNO-NEUPUXGDSA-N
Compound name
(2S)-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]-2-(methylamino)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1172.6118 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1173.6191 306.3
[M+Na]+ 1195.6010 309.5
[M-H]- 1171.6045 298.8
[M+NH4]+ 1190.6456 304.4
[M+K]+ 1211.5750 300.6
[M+H-H2O]+ 1155.6091 278.2
[M+HCOO]- 1217.6100 304.2
[M+CH3COO]- 1231.6257 306.0
[M+Na-2H]- 1193.5865 303.4
[M]+ 1172.6113 314.7
[M]- 1172.6123 314.7
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.