CID 3042436

T 1213

Structural Information

Molecular Formula
C29H39N5O7S
SMILES
CCCCCCCCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI
InChI=1S/C29H39N5O7S/c1-4-5-6-7-8-12-15-32-16-17-33(25(38)24(32)37)28(41)31-19(18-13-10-9-11-14-18)22(35)30-20-23(36)34-21(27(39)40)29(2,3)42-26(20)34/h9-11,13-14,19-21,26H,4-8,12,15-17H2,1-3H3,(H,30,35)(H,31,41)(H,39,40)/t19?,20?,21-,26+/m0/s1
InChIKey
LHDZVTZAWUYESA-BLVHCSCLSA-N
Compound name
(2S,5R)-3,3-dimethyl-6-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.257 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.26428 244.9
[M+Na]+ 624.24622 240.8
[M-H]- 600.24972 246.6
[M+NH4]+ 619.29082 239.5
[M+K]+ 640.22016 241.6
[M+H-H2O]+ 584.25426 229.9
[M+HCOO]- 646.25520 246.0
[M+CH3COO]- 660.27085 264.8
[M+Na-2H]- 622.23167 235.4
[M]+ 601.25645 254.7
[M]- 601.25755 254.7
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

No patent data available for this compound.