CID 46197046

Microcyclamide gl616

Structural Information

Molecular Formula
C29H40N6O7S
SMILES
CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)[C@H](C)O)CC3=CC=CC=C3)[C@H](C)O)C
InChI
InChI=1S/C29H40N6O7S/c1-6-14(2)21-29-32-20(13-43-29)26(40)30-15(3)24(38)34-22(16(4)36)27(41)31-19(12-18-10-8-7-9-11-18)25(39)35-23(17(5)37)28(42)33-21/h7-11,13-17,19,21-23,36-37H,6,12H2,1-5H3,(H,30,40)(H,31,41)(H,33,42)(H,34,38)(H,35,39)/t14-,15-,16-,17-,19-,21-,22+,23+/m0/s1
InChIKey
URKWKYAJQNZSLA-KXNOCRFKSA-N
Compound name
(4S,7R,10S,13R,16S)-10-benzyl-16-[(2S)-butan-2-yl]-7,13-bis[(1S)-1-hydroxyethyl]-4-methyl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.26794 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.27522 241.9
[M+Na]+ 639.25716 242.9
[M-H]- 615.26066 232.4
[M+NH4]+ 634.30176 232.6
[M+K]+ 655.23110 236.6
[M+H-H2O]+ 599.26520 240.1
[M+HCOO]- 661.26614 230.2
[M+CH3COO]- 675.28179 246.1
[M+Na-2H]- 637.24261 242.7
[M]+ 616.26739 232.5
[M]- 616.26849 232.5
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.