CID 24762144

Trichamide

Structural Information

Molecular Formula
C46H66N16O12S2
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)O)CO)CC(C)C)CCCN=C(N)N)CC5=CN=CN5
InChI
InChI=1S/C46H66N16O12S2/c1-22(2)11-26-40(71)58-29(13-24-15-49-21-53-24)45(74)62-10-6-8-33(62)42(73)56-25(7-5-9-50-46(47)48)39(70)57-28(12-23(3)4)43-61-32(20-75-43)41(72)59-30(18-63)44-60-31(19-76-44)38(69)52-17-35(65)55-27(14-36(66)67)37(68)51-16-34(64)54-26/h15,19-23,25-30,33,63H,5-14,16-18H2,1-4H3,(H,49,53)(H,51,68)(H,52,69)(H,54,64)(H,55,65)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H4,47,48,50)/t25-,26-,27-,28+,29-,30+,33-/m0/s1
InChIKey
WLYAGLFEKFHTPS-LJVFBLKJSA-N
Compound name
2-[(2R,9R,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

1098.4487 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.4560 272.0
[M+Na]+ 1121.4379 277.1
[M-H]- 1097.4414 258.1
[M+NH4]+ 1116.4825 269.1
[M+K]+ 1137.4119 264.8
[M+H-H2O]+ 1081.4460 243.2
[M+HCOO]- 1143.4469 269.3
[M+CH3COO]- 1157.4626 271.6
[M+Na-2H]- 1119.4234 257.6
[M]+ 1098.4482 285.3
[M]- 1098.4492 285.3
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