CID 57326917

Hapalocyclamide

Structural Information

Molecular Formula
C25H26N6O4S2
SMILES
C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@@H](C4=N[C@H](CS4)C(=O)N1)CC5=CC=CC=C5)C
InChI
InChI=1S/C25H26N6O4S2/c1-12-23-31-19(14(3)35-23)22(34)27-13(2)24-29-18(10-36-24)21(33)28-16(9-15-7-5-4-6-8-15)25-30-17(11-37-25)20(32)26-12/h4-8,10,12-13,16-17H,9,11H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/t12-,13+,16-,17-/m1/s1
InChIKey
CFWGJXVIHMKTMC-DLTLXFJOSA-N
Compound name
(1S,4R,11S,18R)-18-benzyl-4,7,11-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),7,12(23),14,19(22)-pentaene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.1457 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.15298 213.5
[M+Na]+ 561.13492 224.4
[M-H]- 537.13842 211.9
[M+NH4]+ 556.17952 217.7
[M+K]+ 577.10886 220.6
[M+H-H2O]+ 521.14296 216.0
[M+HCOO]- 583.14390 211.0
[M+CH3COO]- 597.15955 218.6
[M+Na-2H]- 559.12037 207.5
[M]+ 538.14515 216.9
[M]- 538.14625 216.9
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

No patent data available for this compound.