CID 72534

Triostin a

Structural Information

Molecular Formula
C50H62N12O12S2
SMILES
C[C@H]1C(=O)N([C@@H]2CSSC[C@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C
InChI
InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28-,35+,36+,37+,38+,39-,40-/m0/s1
InChIKey
GULVULFEAVZHHC-SZZROTLHSA-N
Compound name
N-[(1S,4S,7R,11S,14S,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

51
References

272
Patents

1086.4052 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.4125 296.8
[M+Na]+ 1109.3944 304.0
[M-H]- 1085.3979 285.5
[M+NH4]+ 1104.4390 295.0
[M+K]+ 1125.3684 272.1
[M+H-H2O]+ 1069.4025 270.1
[M+HCOO]- 1131.4034 295.4
[M+CH3COO]- 1145.4191 297.5
[M+Na-2H]- 1107.3799 297.7
[M]+ 1086.4047 321.0
[M]- 1086.4057 321.0
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

patents stripe