CID 158437

Cyclopeptolide 1

Structural Information

Molecular Formula
C57H91N9O14
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)[C@@H](C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C57H91N9O14/c1-18-34(9)47-49(70)58-30-42(67)62(13)45(32(5)6)50(71)59-39(28-37-23-25-38(79-17)26-24-37)57(78)80-36(11)52(73)66-27-21-20-22-40(66)53(74)63(14)46(33(7)8)51(72)60-44(31(3)4)55(76)61(12)41(29-43(68)69)54(75)65(16)48(35(10)19-2)56(77)64(47)15/h23-26,31-36,39-41,44-48H,18-22,27-30H2,1-17H3,(H,58,70)(H,59,71)(H,60,72)(H,68,69)/t34-,35-,36+,39-,40-,41-,44-,45-,46-,47-,48-/m0/s1
InChIKey
WRIUTPDMSISMSW-OJCSTHIPSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

1125.6686 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1126.6759 326.9
[M+Na]+ 1148.6578 328.5
[M-H]- 1124.6613 316.7
[M+NH4]+ 1143.7024 322.6
[M+K]+ 1164.6318 295.7
[M+H-H2O]+ 1108.6659 297.6
[M+HCOO]- 1170.6668 322.5
[M+CH3COO]- 1184.6825 324.2
[M+Na-2H]- 1146.6433 330.6
[M]+ 1125.6681 334.9
[M]- 1125.6691 334.9
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

patents stripe