CID 154585468

Rivulariapeptolide 1121

Structural Information

Molecular Formula
C56H83N9O15
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)CC(C)C)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C56H83N9O15/c1-11-16-42(67)63-26-14-18-38(63)49(71)60-47(32(8)79-55(77)39-19-15-27-64(39)43(68)17-12-2)52(74)61-46-33(9)80-56(78)45(31(6)7)59-50(72)40(29-34-20-22-35(66)23-21-34)62(10)54(76)41(28-30(4)5)65-44(69)25-24-37(53(65)75)58-48(70)36(13-3)57-51(46)73/h13,20-23,30-33,37-41,44-47,66,69H,11-12,14-19,24-29H2,1-10H3,(H,57,73)(H,58,70)(H,59,72)(H,60,71)(H,61,74)/b36-13+/t32-,33+,37-,38?,39?,40-,41-,44+,45-,46-,47-/m0/s1
InChIKey
NSLGLRCZEMNFTE-BSTXMPBESA-N
Compound name
[(2S,3S)-3-[(1-butanoylpyrrolidine-2-carbonyl)amino]-4-[[(2S,5S,8S,11R,12S,15E,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-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]-4-oxobutan-2-yl] 1-butanoylpyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1121.6008 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1122.6081 323.7
[M+Na]+ 1144.5900 322.6
[M-H]- 1120.5935 318.0
[M+NH4]+ 1139.6346 320.8
[M+K]+ 1160.5640 306.2
[M+H-H2O]+ 1104.5981 294.6
[M+HCOO]- 1166.5990 320.4
[M+CH3COO]- 1180.6147 322.0
[M+Na-2H]- 1142.5755 329.9
[M]+ 1121.6003 335.9
[M]- 1121.6013 335.9
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.