CID 9917013

Cep-1347

Structural Information

Molecular Formula
C33H33N3O5S2
SMILES
CCSCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O
InChI
InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
InChIKey
SCMLRESZJCKCTC-KMYQRJGFSA-N
Compound name
methyl (15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

77
References

1861
Patents

615.18616 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.19344 240.8
[M+Na]+ 638.17538 252.1
[M-H]- 614.17888 246.3
[M+NH4]+ 633.21998 256.3
[M+K]+ 654.14932 248.6
[M+H-H2O]+ 598.18342 240.3
[M+HCOO]- 660.18436 241.5
[M+CH3COO]- 674.20001 246.9
[M+Na-2H]- 636.16083 239.4
[M]+ 615.18561 256.3
[M]- 615.18671 256.3
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