CID 102515338

Triostin a dithiol

Structural Information

Molecular Formula
C50H64N12O12S2
SMILES
C[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C2=NC3=CC=CC=C3N=C2)C(C)C)C)CS)C)C)NC(=O)C4=NC5=CC=CC=C5N=C4)C(C)C)C)CS)C
InChI
InChI=1S/C50H64N12O12S2/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)48(70)62(10)40(26(3)4)50(72)74-22-36(58-42(64)34-20-52-30-16-12-14-18-32(30)56-34)44(66)54-27(5)45(67)59(7)37(23-75)47(69)61(39)9/h11-20,25-28,35-40,75-76H,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
QYMSXAXODPEORA-SZZROTLHSA-N
Compound name
N-[(3S,6S,9S,12R,16S,19S,22S,25R)-4,7,9,17,20,22-hexamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-6,19-bis(sulfanylmethyl)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1088.4208 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.4281 291.9
[M+Na]+ 1111.4100 299.3
[M-H]- 1087.4135 282.2
[M+NH4]+ 1106.4546 291.0
[M+K]+ 1127.3840 269.1
[M+H-H2O]+ 1071.4181 268.1
[M+HCOO]- 1133.4190 291.4
[M+CH3COO]- 1147.4347 293.7
[M+Na-2H]- 1109.3955 297.2
[M]+ 1088.4203 318.3
[M]- 1088.4213 318.3
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.