CID 135886638

L-firefly luciferyl-coa(4-)

Structural Information

Molecular Formula
C32H42N9O18P3S3
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]4CSC(=N4)C5=NC6=C(S5)C=C(C=C6)O)O
InChI
InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t17-,18+,22+,23+,24-,30+/m0/s1
InChIKey
UIZNKBFSRZHFMA-UMHTZZNJSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

1029.1023 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.1096 284.4
[M+Na]+ 1052.0915 296.4
[M-H]- 1028.0950 285.4
[M+NH4]+ 1047.1361 288.4
[M+K]+ 1068.0655 290.9
[M+H-H2O]+ 1012.0996 270.1
[M+HCOO]- 1074.1005 288.7
[M+CH3COO]- 1088.1162 290.8
[M+Na-2H]- 1050.0770 278.5
[M]+ 1029.1018 301.7
[M]- 1029.1028 301.7
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

patents stripe