CID 3045091

58286-46-7

Structural Information

Molecular Formula
C37H50N8O14S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(CO)(CO)O)C(C)C)C(C(=O)O)O
InChI
InChI=1S/C37H50N8O14S/c1-15(2)25-32(54)44-26(27(49)36(57)58)33(55)41-23-12-60-34-19(18-6-4-5-7-20(18)42-34)9-21(29(51)40-22(30(52)43-25)10-37(59,13-46)14-47)39-28(50)16(3)38-31(53)24-8-17(48)11-45(24)35(23)56/h4-7,15-17,21-27,42,46-49,59H,8-14H2,1-3H3,(H,38,53)(H,39,50)(H,40,51)(H,41,55)(H,43,52)(H,44,54)(H,57,58)
InChIKey
CUMAQJMTVOVGKD-UHFFFAOYSA-N
Compound name
2-[28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

862.3167 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.32398 279.1
[M+Na]+ 885.30592 283.0
[M-H]- 861.30942 265.6
[M+NH4]+ 880.35052 275.0
[M+K]+ 901.27986 264.0
[M+H-H2O]+ 845.31396 248.6
[M+HCOO]- 907.31490 275.7
[M+CH3COO]- 921.33055 278.4
[M+Na-2H]- 883.29137 265.4
[M]+ 862.31615 281.7
[M]- 862.31725 281.7
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