CID 496781

Nsc699053

Structural Information

Molecular Formula
C71H121ClN12O15
SMILES
CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)CCCCNC(=O)OCC2=CC=CC=C2Cl)CC(C)C)C)C(C)C)CC(C)C)C)CO)C
InChI
InChI=1S/C71H121ClN12O15/c1-24-49-65(92)82(21)55(37-85)68(95)78(17)52(34-40(4)5)62(89)77-56(43(10)11)69(96)79(18)51(33-39(2)3)61(88)76-50(31-27-28-32-73-71(98)99-38-47-29-25-26-30-48(47)72)60(87)74-46(16)64(91)80(19)53(35-41(6)7)66(93)81(20)54(36-42(8)9)67(94)83(22)57(44(12)13)70(97)84(23)58(63(90)75-49)59(86)45(14)15/h25-26,29-30,39-46,49-59,85-86H,24,27-28,31-38H2,1-23H3,(H,73,98)(H,74,87)(H,75,90)(H,76,88)(H,77,89)
InChIKey
QVXZKBRLKLWRFT-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)methyl N-[4-[20-ethyl-23-(hydroxymethyl)-17-(1-hydroxy-2-methylpropyl)-5,7,10,13,16,22,25,31-octamethyl-8,11,26,32-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1416.8763 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1417.8836 359.2
[M+Na]+ 1439.8655 361.0
[M-H]- 1415.8690 351.3
[M+NH4]+ 1434.9101 355.0
[M+K]+ 1455.8395 325.3
[M+H-H2O]+ 1399.8736 328.0
[M+HCOO]- 1461.8745 354.0
[M+CH3COO]- 1475.8902 354.7
[M+Na-2H]- 1437.8510 366.2
[M]+ 1416.8758 368.0
[M]- 1416.8768 368.0
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.