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]+ 969.43208 274.8
[M+Na]+ 991.41402 282.0
[M-H]- 967.41752 264.7
[M+NH4]+ 986.45862 273.7
[M+K]+ 1007.3880 266.6
[M+H-H2O]+ 951.42206 247.1
[M+HCOO]- 1013.4230 274.2
[M+CH3COO]- 1027.4387 276.8
[M+Na-2H]- 989.39947 266.0
[M]+ 968.42425 291.9
[M]- 968.42535 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.