CID 168010337

Mz845c

Structural Information

Molecular Formula
C40H63N9O11
SMILES
CC[C@@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)CC(C)C)O)CCCN=C(N)N)NC(=O)[C@H](CO)O)C
InChI
InChI=1S/C40H63N9O11/c1-7-22(4)31-39(59)60-23(5)32(47-35(55)29(51)20-50)36(56)44-25(14-11-17-43-40(41)42)33(53)45-26-15-16-30(52)49(37(26)57)28(18-21(2)3)38(58)48(6)27(34(54)46-31)19-24-12-9-8-10-13-24/h8-10,12-13,21-23,25-32,50-52H,7,11,14-20H2,1-6H3,(H,44,56)(H,45,53)(H,46,54)(H,47,55)(H4,41,42,43)/t22-,23-,25+,26+,27+,28-,29+,30-,31+,32+/m1/s1
InChIKey
OQAWEMLMPDLISX-HQQRJMMJSA-N
Compound name
(2S)-N-[(2R,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.4647 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.47198 293.7
[M+Na]+ 868.45392 292.7
[M-H]- 844.45742 283.6
[M+NH4]+ 863.49852 290.3
[M+K]+ 884.42786 276.3
[M+H-H2O]+ 828.46196 266.4
[M+HCOO]- 890.46290 290.7
[M+CH3COO]- 904.47855 293.2
[M+Na-2H]- 866.43937 308.9
[M]+ 845.46415 305.2
[M]- 845.46525 305.2
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.