CID 10772429

Cyclomarin a

Structural Information

Molecular Formula
C56H82N8O11
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C[C@@H](C)CO)C)[C@@H](C2=CN(C3=CC=CC=C32)C(C)(C)[C@@H]4CO4)O)[C@H](C)C=C(C)C)CC(C)C)C)C(C)C)[C@@H](C5=CC=CC=C5)OC
InChI
InChI=1S/C56H82N8O11/c1-30(2)24-34(8)44-52(70)60-45(47(66)38-27-64(56(10,11)42-29-75-42)39-23-19-18-22-37(38)39)55(73)63(13)41(26-33(7)28-65)50(68)57-35(9)49(67)61-46(48(74-14)36-20-16-15-17-21-36)53(71)58-43(32(5)6)54(72)62(12)40(25-31(3)4)51(69)59-44/h15-24,27,31-35,40-48,65-66H,25-26,28-29H2,1-14H3,(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,67)/t33-,34-,35+,40+,41+,42+,43+,44+,45+,46+,47-,48-/m1/s1
InChIKey
WCNJVJCYRBJSLC-BCJYPDSRSA-N
Compound name
(3S,6S,9S,12S,15S,18S,21S)-21-[(2R)-3-hydroxy-2-methylpropyl]-3-[(R)-hydroxy-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-15-[(R)-methoxy(phenyl)methyl]-1,10,18-trimethyl-6-[(2R)-4-methylpent-3-en-2-yl]-9-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

47
Patents

1042.6104 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.6177 293.4
[M+Na]+ 1065.5996 300.6
[M-H]- 1041.6031 287.6
[M+NH4]+ 1060.6442 292.8
[M+K]+ 1081.5736 273.9
[M+H-H2O]+ 1025.6077 262.9
[M+HCOO]- 1087.6086 293.2
[M+CH3COO]- 1101.6243 295.5
[M+Na-2H]- 1063.5851 298.2
[M]+ 1042.6099 311.7
[M]- 1042.6109 311.7
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

patents stripe