CID 155802195

Oscillapeptin a

Structural Information

Molecular Formula
C56H77N7O18S
SMILES
CC[C@@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)[C@H](C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](CCC5=CC=C(C=C5)O)NC(=O)C(COS(=O)(=O)O)OC)C
InChI
InChI=1S/C56H77N7O18S/c1-9-31(3)46-56(74)81-33(5)47(61-50(68)41(26-18-35-13-21-38(65)22-14-35)57-52(70)44(79-8)30-80-82(75,76)77)53(71)58-40(25-17-34-11-19-37(64)20-12-34)49(67)59-42-27-28-45(66)63(54(42)72)48(32(4)10-2)55(73)62(6)43(51(69)60-46)29-36-15-23-39(78-7)24-16-36/h11-16,19-24,31-33,40-48,64-66H,9-10,17-18,25-30H2,1-8H3,(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,68)(H,75,76,77)/t31-,32-,33+,40+,41+,42+,43+,44?,45-,46+,47+,48-/m1/s1
InChIKey
MPCIPLGLKBYIIR-JOROZROBSA-N
Compound name
[3-[[(2S)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1167.5046 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1168.5119 324.5
[M+Na]+ 1190.4938 328.3
[M-H]- 1166.4973 321.0
[M+NH4]+ 1185.5384 323.8
[M+K]+ 1206.4678 304.3
[M+H-H2O]+ 1150.5019 297.4
[M+HCOO]- 1212.5028 323.5
[M+CH3COO]- 1226.5185 325.2
[M+Na-2H]- 1188.4793 340.2
[M]+ 1167.5041 343.8
[M]- 1167.5051 343.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.