CID 155802226

(3r)-4-[[(2s,5s,8s,11s,12s,15s,18s,21r)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C46H72N10O13
SMILES
CCCCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI
InChI=1S/C46H72N10O13/c1-8-9-10-13-34(58)50-31(23-36(60)61)40(63)54-38-26(6)69-45(68)37(25(4)5)53-41(64)32(22-27-14-16-28(57)17-15-27)55(7)44(67)33(21-24(2)3)56-35(59)19-18-30(43(56)66)52-39(62)29(51-42(38)65)12-11-20-49-46(47)48/h14-17,24-26,29-33,35,37-38,57,59H,8-13,18-23H2,1-7H3,(H,50,58)(H,51,65)(H,52,62)(H,53,64)(H,54,63)(H,60,61)(H4,47,48,49)/t26-,29-,30-,31+,32-,33-,35+,37-,38-/m0/s1
InChIKey
NKYQWHNOQNOLGP-XSMGRFOPSA-N
Compound name
(3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.528 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.53528 315.2
[M+Na]+ 995.51722 312.6
[M-H]- 971.52072 307.2
[M+NH4]+ 990.56182 311.7
[M+K]+ 1011.4912 296.3
[M+H-H2O]+ 955.52526 287.2
[M+HCOO]- 1017.5262 311.5
[M+CH3COO]- 1031.5419 313.5
[M+Na-2H]- 993.50267 334.2
[M]+ 972.52745 328.0
[M]- 972.52855 328.0
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.