CID 154585450

Rivulariapeptolide 1155

Structural Information

Molecular Formula
C59H81N9O15
SMILES
CCCC(=O)N1CCCC1C(=O)N[C@@H]([C@H](C)OC(=O)C2CCCN2C(=O)CCC)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N4[C@@H](CC[C@@H](C4=O)NC(=O)/C(=C\C)/NC3=O)O)CC5=CC=CC=C5)C)CC6=CC=C(C=C6)O)C(C)C)C
InChI
InChI=1S/C59H81N9O15/c1-9-17-45(70)66-29-15-21-41(66)52(74)63-50(34(6)82-58(80)42-22-16-30-67(42)46(71)18-10-2)55(77)64-49-35(7)83-59(81)48(33(4)5)62-53(75)43(31-37-23-25-38(69)26-24-37)65(8)57(79)44(32-36-19-13-12-14-20-36)68-47(72)28-27-40(56(68)78)61-51(73)39(11-3)60-54(49)76/h11-14,19-20,23-26,33-35,40-44,47-50,69,72H,9-10,15-18,21-22,27-32H2,1-8H3,(H,60,76)(H,61,73)(H,62,75)(H,63,74)(H,64,77)/b39-11+/t34-,35+,40-,41?,42?,43-,44-,47+,48-,49-,50-/m0/s1
InChIKey
KELSIYWCZZCKIB-AOBDWLIFSA-N
Compound name
[(2S,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[(1-butanoylpyrrolidine-2-carbonyl)amino]-4-oxobutan-2-yl] 1-butanoylpyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1155.5852 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1156.5925 322.4
[M+Na]+ 1178.5744 323.1
[M-H]- 1154.5779 317.2
[M+NH4]+ 1173.6190 320.3
[M+K]+ 1194.5484 306.3
[M+H-H2O]+ 1138.5825 292.6
[M+HCOO]- 1200.5834 319.9
[M+CH3COO]- 1214.5991 321.5
[M+Na-2H]- 1176.5599 328.8
[M]+ 1155.5847 337.6
[M]- 1155.5857 337.6
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.