CID 155802059

2-[(4s,10s,13s,23r,26s,29s)-23-[(2s)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide

Structural Information

Molecular Formula
C45H64N10O10S2
SMILES
CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NC(C4=NC(CS4)C(=O)N1)CC(C)C)CO)CC(=O)N)CC5=CC=C(C=C5)O)CC(C)C
InChI
InChI=1S/C45H64N10O10S2/c1-7-24(6)36-42(64)47-27(15-22(2)3)37(59)49-29(17-25-10-12-26(57)13-11-25)44-52-32(20-67-44)39(61)50-30(18-35(46)58)45(65)55-14-8-9-34(55)41(63)51-31(19-56)38(60)48-28(16-23(4)5)43-53-33(21-66-43)40(62)54-36/h10-13,20,22-24,27-31,33-34,36,56-57H,7-9,14-19,21H2,1-6H3,(H2,46,58)(H,47,64)(H,48,60)(H,49,59)(H,50,61)(H,51,63)(H,54,62)/t24-,27-,28?,29-,30-,31-,33?,34-,36+/m0/s1
InChIKey
GDDNCLFCDXEDQH-GCAKBHEESA-N
Compound name
2-[(4S,10S,13S,23R,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.4248 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.432076 274.8
[M+Na]+ 991.414018 282.0
[M-H]- 967.417524 264.7
[M+NH4]+ 986.458623 273.7
[M+K]+ 1007.387958 266.6
[M+H-H2O]+ 951.422060 247.1
[M+HCOO]- 1013.423001 274.2
[M+CH3COO]- 1027.438651 276.8
[M+Na-2H]- 989.399466 266.0
[M]+ 968.42425142 291.9
[M]- 968.42534858 291.9
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

No patent data available for this compound.