CID 155802389

Dtxsid101177990

Structural Information

Molecular Formula
C46H64N10O13
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=C(C=C3)O)C)CC4=CC=CC=C4)O)CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)C)C
InChI
InChI=1S/C46H64N10O13/c1-6-24(2)37-45(68)69-25(3)38(54-40(63)32(23-36(60)61)50-26(4)57)42(65)51-30(13-10-20-49-46(47)48)39(62)52-31-18-19-35(59)56(43(31)66)34(22-27-11-8-7-9-12-27)44(67)55(5)33(41(64)53-37)21-28-14-16-29(58)17-15-28/h7-9,11-12,14-17,24-25,30-35,37-38,58-59H,6,10,13,18-23H2,1-5H3,(H,50,57)(H,51,65)(H,52,62)(H,53,64)(H,54,63)(H,60,61)(H4,47,48,49)/t24-,25-,30-,31-,32+,33-,34-,35+,37-,38-/m0/s1
InChIKey
WCCRMFNYIYCRFM-FSXHJALXSA-N
Compound name
(3R)-3-acetamido-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.46545 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.47273 308.8
[M+Na]+ 987.45467 307.8
[M-H]- 963.45817 301.1
[M+NH4]+ 982.49927 306.0
[M+K]+ 1003.4286 291.5
[M+H-H2O]+ 947.46271 280.0
[M+HCOO]- 1009.4637 305.9
[M+CH3COO]- 1023.4793 308.0
[M+Na-2H]- 985.44012 327.2
[M]+ 964.46490 324.5
[M]- 964.46600 324.5
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.