CID 108151

118359-59-4

Structural Information

Molecular Formula
C24H34N6O8S2
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSCCNC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C24H34N6O8S2/c1-11-17(28-6-8-40-39-7-5-27-15(31)4-3-13(25)22(34)35)20(33)16-12(10-38-23(26)36)24(37-2)21-14(29-21)9-30(24)18(16)19(11)32/h12-14,21,28-29H,3-10,25H2,1-2H3,(H2,26,36)(H,27,31)(H,34,35)/t12-,13+,14+,21+,24-/m1/s1
InChIKey
BIOSTZMAOGCGSC-CYUGEGSCSA-N
Compound name
(2S)-2-amino-5-[2-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

120
Patents

598.1879 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.19518 223.0
[M+Na]+ 621.17712 222.9
[M+NH4]+ 616.22172 225.1
[M+K]+ 637.15106 223.1
[M-H]- 597.18062 225.7
[M+Na-2H]- 619.16257 220.8
[M]+ 598.18735 224.6
[M]- 598.18845 224.6
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